Soren B. Scott, Albert K. Engstfeld, Zenonas Jusys, Degenhart Hochfilzer, Nikolaj Knøsgaard, Daniel B. Trimarco, Peter C. K. Vesborg, R. Jürgen Behm and Ib Chorkendorff

Catal. Sci. Technol., 2020, 10, 6870
DOI: 10.1039/D0CY01213K

Theoretical investigation of the ORR on boron–silicon nanotubes (B–SiNTs) as acceptable catalysts in fuel cells

Razieh Razavi and Meysam Najafi

RSC Adv., 2019, 9, 31572
DOI: 10.1039/C9RA05031K

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

Christianna N. Lininger, Joseph A. Gauthier, Wan-Lu Li, Elliot Rossomme, Valerie Vaissier Welborn, Zhou Lin, Teresa Head-Gordon, Martin Head-Gordon and Alexis T. Bell

Phys. Chem. Chem. Phys., 2021, 23, 9394
DOI: 10.1039/D0CP03821K

Interfacial aspect of ZnTe/In2Te3 heterostructures as an efficient catalyst for the hydrogen evolution reaction

Xiaoyong Yang, Amitava Banerjee, Zhitong Xu, Ziwei Wang and Rajeev Ahuja

J. Mater. Chem. A, 2019, 7, 27441
DOI: 10.1039/C9TA09687F

Perspective on theoretical methods and modeling relating to electro-catalysis processes

Qiang Li, Yixin Ouyang, Shuaihua Lu, Xiaowan Bai, Yehui Zhang, Li Shi, Chongyi Ling and Jinlan Wang

Chem. Commun., 2020, 56, 9937
DOI: 10.1039/D0CC02998J

Design of orthogonally jointed 2D transition metal dichalcogenide heterojunctions for enhanced photoelectrochemical water reduction

Chih-Hung Wu, Keng-Hung Chang, Yu-Hao Tu, Chen-Hao Yeh and Heng-Jui Liu

Phys. Chem. Chem. Phys., 2025, 27, 23789
DOI: 10.1039/D5CP02368H

Two-dimensional β-PdSeO3 monolayer as a high-efficiency photocatalyst for solar-to-hydrogen conversion

Man Qiao and Yafei Li

Catal. Sci. Technol., 2022, 12, 6819
DOI: 10.1039/D2CY01292H

Electrocatalytic study of the hydrogen evolution reaction on MoS2/BP and MoSSe/BP in acidic media

Arunima Singh, Manjari Jain, Preeti Bhumla and Saswata Bhattacharya

Nanoscale Adv., 2023, 5, 5332
DOI: 10.1039/D3NA00215B

Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study

Sigrídur Gudmundsdóttir, Egill Skúlason, Kees-Jan Weststrate, Ludo Juurlink and Hannes Jónsson

Phys. Chem. Chem. Phys., 2013, 15, 6323
DOI: 10.1039/c3cp44503h

Examination of the Brønsted–Evans–Polanyi relationship for the hydrogen evolution reaction on transition metals based on constant electrode potential density functional theory

Yao-Lin Cheng, Chi-Tien Hsieh, Yeu-Shiuan Ho, Min-Hsiu Shen, Tzu-Hsuan Chao and Mu-Jeng Cheng

Phys. Chem. Chem. Phys., 2022, 24, 2476
DOI: 10.1039/D1CP05723E

High-throughput theoretical optimization of the hydrogen evolution reaction on MXenes by transition metal modification

Pengkun Li, Jinguo Zhu, Albertus D. Handoko, Ruifeng Zhang, Haotian Wang, Dominik Legut, Xiaodong Wen, Zhongheng Fu, Zhi Wei Seh and Qianfan Zhang

J. Mater. Chem. A, 2018, 6, 4271
DOI: 10.1039/C8TA00173A

Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations

Tamio Ikeshoji and Minoru Otani

Phys. Chem. Chem. Phys., 2017, 19, 4447
DOI: 10.1039/C6CP08466D

Enhancing alkaline hydrogen evolution reaction activity through Ni–Mn3O4 nanocomposites

Xu Li, Peng Fei Liu, Le Zhang, Meng Yang Zu, Yun Xia Yang and Hua Gui Yang

Chem. Commun., 2016, 52, 10566
DOI: 10.1039/C6CC04141H

Revisiting the Volmer–Heyrovský mechanism of hydrogen evolution on a nitrogen doped carbon nanotube: constrained molecular dynamics versus the nudged elastic band method

Rasmus Kronberg, Heikki Lappalainen and Kari Laasonen

Phys. Chem. Chem. Phys., 2020, 22, 10536
DOI: 10.1039/C9CP06474E

A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface

Alberto Roldan and Nora H. de Leeuw

Phys. Chem. Chem. Phys., 2019, 21, 2426
DOI: 10.1039/C8CP06371K

Dual functionality of the BiN monolayer: unraveling its photocatalytic and piezocatalytic water splitting properties

Devender Takhar, Balaji Birajdar and Ram Krishna Ghosh

Phys. Chem. Chem. Phys., 2024, 26, 16261
DOI: 10.1039/D4CP01047G

Linker driven site-specific catalysis in atomically precise silver cluster assemblies

Priyanka Chandrashekar, Arun Karmakar, Ravari Kandy Aparna, Laddi Singh, Pradip Kumar Mondal, Subrata Kundu, Kalishankar Bhattacharyya and Sukhendu Mandal

Chem. Sci., 2025, 16, 5726
DOI: 10.1039/D4SC08408J

Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces

Suresh Kondati Natarajan and Jörg Behler

Phys. Chem. Chem. Phys., 2016, 18, 28704
DOI: 10.1039/C6CP05711J

How coverage influences thermodynamic and kinetic isotope effects for H2/D2 dissociative adsorption on transition metals

Benjamin W. J. Chen and Manos Mavrikakis

Catal. Sci. Technol., 2020, 10, 671
DOI: 10.1039/C9CY02338K

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory

G. S. Karlberg, J. Rossmeisl and J. K. Nørskov

Phys. Chem. Chem. Phys., 2007, 9, 5158
DOI: 10.1039/b705938h

One-step hydrothermal synthesis of Se-doped NiTe electrocatalysts for efficient hydrogen production from saline water assisted by anodic iodide oxidation

Hao Tan, Zhipeng Yu, Alec P. LaGrow, Shiyu Ma, Jingwei Wang, Hong Li, Dehua Xiong and Lifeng Liu

J. Mater. Chem. A, 2023, 11, 26152
DOI: 10.1039/D3TA04387H

Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions

Yan Jiao, Yao Zheng, Mietek Jaroniec and Shi Zhang Qiao

Chem. Soc. Rev., 2015, 44, 2060
DOI: 10.1039/C4CS00470A

Topological metal and noncentrosymmetric superconductor α-BiPd as an efficient candidate for the hydrogen evolution reaction

Yuan He, Dong Yan, Li Ren Ng, Lei Shi, Shu Wang, Hsin Lin, Shi-Hsin Lin, Huixia Luo and Kai Yan

Mater. Chem. Front., 2019, 3, 2184
DOI: 10.1039/C9QM00410F

Electrochemical carbon dioxide reduction on copper–zinc alloys: ethanol and ethylene selectivity analysis

Yeji Baek, Hakhyeon Song, Deokgi Hong, Suneon Wang, Sungwoo Lee, Young-Chang Joo, Gun-Do Lee and Jihun Oh

J. Mater. Chem. A, 2022, 10, 9393
DOI: 10.1039/D1TA10345H

Widely available active sites on Ni2P for electrochemical hydrogen evolution – insights from first principles calculations

Martin H. Hansen, Lucas-Alexandre Stern, Ligang Feng, Jan Rossmeisl and Xile Hu

Phys. Chem. Chem. Phys., 2015, 17, 10823
DOI: 10.1039/C5CP01065A

A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surface

Alberto Roldan and Nora H. de Leeuw

Phys. Chem. Chem. Phys., 2017, 19, 12045
DOI: 10.1039/C6CP07371A

Reduced Pd density of states in Pd/SAM/Au junctions: the role of adsorbed hydrogen atoms

Jan Kučera and Axel Groß

Phys. Chem. Chem. Phys., 2012, 14, 2353
DOI: 10.1039/c2cp22740a

Hydrogen adsorption on transition metal carbides: a DFT study

Fabrizio Silveri, Matthew G. Quesne, Alberto Roldan, Nora H. de Leeuw and C. Richard A. Catlow

Phys. Chem. Chem. Phys., 2019, 21, 5335
DOI: 10.1039/C8CP05975F

Interconversion of hydrated protons at the interface between liquid water and platinum

Peter S. Rice, Yu Mao, Chenxi Guo and P. Hu

Phys. Chem. Chem. Phys., 2019, 21, 5932
DOI: 10.1039/C8CP07511E

A facile approach to enhance the hydrogen evolution reaction of electrodeposited MoS2 in acidic solutions

Tianyue Liang, Haowei Jia, Yingze Zhou, Jiajun Fan, Yeqing Xu, Yifan Hu, Lu Zhou, Caiyun Wang, Fandi Chen, Peiyuan Guan, Mengyao Li, Tao Wan, Michael Ferry and Dewei Chu

New J. Chem., 2022, 46, 23344
DOI: 10.1039/D2NJ04547H

Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111)

Javed Hussain, Hannes Jónsson and Egill Skúlason

Faraday Discuss., 2016, 195, 619
DOI: 10.1039/C6FD00114A

Voltammetric surface dealloying of Pt bimetallic nanoparticles: an experimental and DFT computational analysis

Peter Strasser, Shirlaine Koh and Jeff Greeley

Phys. Chem. Chem. Phys., 2008, 10, 3670
DOI: 10.1039/b803717e

New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides

Peilin Liao and Emily A. Carter

Chem. Soc. Rev., 2013, 42, 2401
DOI: 10.1039/C2CS35267B

Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation

Tamio Ikeshoji, Minoru Otani, Ikutaro Hamada and Yasuharu Okamoto

Phys. Chem. Chem. Phys., 2011, 13, 20223
DOI: 10.1039/c1cp21969c

In situ synthesis of edge-enriched MoS2 hierarchical nanorods with 1T/2H hybrid phases for highly efficient electrocatalytic hydrogen evolution

Chengwei Wang, HongFen Wang, Zhiping Lin, Wen Li, Bo Lin, Wenzheng Qiu, Yu Quan, Zhaohui Liu and Shougang Chen

CrystEngComm, 2019, 21, 1984
DOI: 10.1039/C9CE00159J

Introductory Lecture : Electrocatalysis: theory and experiment at the interface

Marc T. M. Koper

Faraday Discuss., 2009, 140, 11
DOI: 10.1039/B812859F

Recent progress made in the mechanism comprehension and design of electrocatalysts for alkaline water splitting

Congling Hu, Lei Zhang and Jinlong Gong

Energy Environ. Sci., 2019, 12, 2620
DOI: 10.1039/C9EE01202H

Hydrogen adsorption trends on Al-doped Ni2P surfaces for optimal catalyst design

Mikko Hakala and Kari Laasonen

Phys. Chem. Chem. Phys., 2018, 20, 13785
DOI: 10.1039/C8CP00927A

First principles based mean field model for oxygen reduction reaction

Ryosuke Jinnouchi, Kensaku Kodama, Tatsuya Hatanaka and Yu Morimoto

Phys. Chem. Chem. Phys., 2011, 13, 21070
DOI: 10.1039/c1cp21349k

Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

Sung Sakong and Axel Groß

Phys. Chem. Chem. Phys., 2020, 22, 10431
DOI: 10.1039/C9CP06584A

Boosting the hydrogen evolution reaction on NiTe monolayers via defect engineering: a computational study

Yuchen Xiang, Yuting Sun, Yuejie Liu, Qinghai Cai and Jingxiang Zhao

Inorg. Chem. Front., 2024, 11, 1279
DOI: 10.1039/D3QI02444J

Elucidation of polyethylene glycol adsorption at the solid–H2O(l) interfaces of anatase TiO2(101) using density functional theory and molecular dynamics simulations

Hee-Joon Chun, Kang-Sahn Kim and Giwoong Ha

J. Mater. Chem. A, 2024, 12, 932
DOI: 10.1039/D3TA05336A

Mechanistic studies of pyridinium electrochemistry: alternative chemical pathways in the presence of CO2

A. G. Peroff, E. Weitz and R. P. Van Duyne

Phys. Chem. Chem. Phys., 2016, 18, 1578
DOI: 10.1039/C5CP04757A

Universal synthesis of single-atom electrocatalysts via in situ fluoride ion etching for hydrogen evolution

Peng Liu, Jiahui Ye, Kuan Deng, Xuesong Liu, Haohui Dong, He Zhang, Wen Tian and Junyi Ji

Chem. Sci., 2025, 16, 4402
DOI: 10.1039/D4SC08603A

Deciphering the impact of Zn-incorporation on M–NC (M = Fe, Co, Ni, Cu) type catalysts for enhanced HER and OER performance

Saptarshi Ghosh Dastider, Krishna Kanta Haldar and Krishnakanta Mondal

Phys. Chem. Chem. Phys., 2025, 27, 7240
DOI: 10.1039/D5CP00751H

Self-supported nickel phosphosulphide nanosheets for highly efficient and stable overall water splitting

Jie Luo, Haiyan Wang, Geng Su, Yulian Tang, Huangqing Liu, Fenyang Tian and Deliang Li

J. Mater. Chem. A, 2017, 5, 14865
DOI: 10.1039/C7TA02651J

Screening binary alloys for electrochemical CO2 reduction towards multi-carbon products

Jiang Li, Joakim Halldin Stenlid, Michael T. Tang, Hong-Jie Peng and Frank Abild-Pedersen

J. Mater. Chem. A, 2022, 10, 16171
DOI: 10.1039/D2TA02749F

Thermodynamic phase control of Cu–Sn alloy electrocatalysts for selective CO2 reduction

Soohyun Go, Woosuck Kwon, Deokgi Hong, Taemin Lee, Sang-Ho Oh, Daewon Bae, Jeong-Heon Kim, Seolha Lim, Young-Chang Joo and Dae-Hyun Nam

Nanoscale Horiz., 2024, 9, 2295
DOI: 10.1039/D4NH00393D

A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis

Linan Zhang, Shaama Mallikarjun Sharada, Aayush R. Singh, Brian A. Rohr, Yanjing Su, Lijie Qiao and Jens K. Nørskov

Phys. Chem. Chem. Phys., 2018, 20, 4982
DOI: 10.1039/C7CP05484J

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

Egill Skúlason, Thomas Bligaard, Sigrídur Gudmundsdóttir, Felix Studt, Jan Rossmeisl, Frank Abild-Pedersen, Tejs Vegge, Hannes Jónsson and Jens K. Nørskov

Phys. Chem. Chem. Phys., 2012, 14, 1235
DOI: 10.1039/C1CP22271F

Mechanistic origin of low polarization in aprotic Na–O2 batteries

Shunchao Ma, William C. McKee, Jiawei Wang, Limin Guo, Martin Jansen, Ye Xu and Zhangquan Peng

Phys. Chem. Chem. Phys., 2017, 19, 12375
DOI: 10.1039/C7CP01928A

CoeffNet: predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network

Sudarshan Vijay, Maxwell C. Venetos, Evan Walter Clark Spotte-Smith, Aaron D. Kaplan, Mingjian Wen and Kristin A. Persson

Chem. Sci., 2024, 15, 2923
DOI: 10.1039/D3SC04411D

The promise of chiral electrocatalysis for efficient and sustainable energy conversion and storage: a comprehensive review of the CISS effect and future directions

Kyunghee Chae, Nur Aqlili Riana Che Mohamad, Jeonghyeon Kim, Dong-Il Won, Zhiqun Lin, Jeongwon Kim and Dong Ha Kim

Chem. Soc. Rev., 2024, 53, 9029
DOI: 10.1039/D3CS00316G

Hydrogen adsorption on and spillover from Au- and Cu-supported Pt3 and Pd3 clusters: a density functional study

Juan A. Santana and Notker Rösch

Phys. Chem. Chem. Phys., 2012, 14, 16062
DOI: 10.1039/c2cp43080k

Methods of photoelectrode characterization with high spatial and temporal resolution

Daniel V. Esposito, Jason B. Baxter, Jimmy John, Nathan S. Lewis, Thomas P. Moffat, Tadashi Ogitsu, Glen D. O'Neil, Tuan Anh Pham, A. Alec Talin, Jesus M. Velazquez and Brandon C. Wood

Energy Environ. Sci., 2015, 8, 2863
DOI: 10.1039/C5EE00835B

Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys

Chuan Zhou, Jia Yue Zhao, Peng Fei Liu, Jianfu Chen, Sheng Dai, Hua Gui Yang, P. Hu and Haifeng Wang

Chem. Sci., 2021, 12, 10634
DOI: 10.1039/D1SC01018B

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces

Ken Sakaushi, Tomoaki Kumeda, Sharon Hammes-Schiffer, Marko M. Melander and Osamu Sugino

Phys. Chem. Chem. Phys., 2020, 22, 19401
DOI: 10.1039/D0CP02741C

Influence of an electrified interface on the entropy and energy of solvation of methanol oxidation intermediates on platinum(111) under explicit solvation

Ali Estejab, Ricardo A. García Cárcamo and Rachel B. Getman

Phys. Chem. Chem. Phys., 2022, 24, 4251
DOI: 10.1039/D1CP05358B

Electrocatalysis for CO2conversion: from fundamentals to value-added products

Genxiang Wang, Junxiang Chen, Yichun Ding, Pingwei Cai, Luocai Yi, Yan Li, Chaoyang Tu, Yang Hou, Zhenhai Wen and Liming Dai

Chem. Soc. Rev., 2021, 50, 4993
DOI: 10.1039/D0CS00071J

Theoretical investigation on the hydrogen evolution reaction mechanism at MoS2 heterostructures: the essential role of the 1T/2H phase interface

Tian Zhang, Houyu Zhu, Chen Guo, Shoufu Cao, Chi-Man Lawrence Wu, Zhaojie Wang and Xiaoqing Lu

Catal. Sci. Technol., 2020, 10, 458
DOI: 10.1039/C9CY01901D

Solvation effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode

Kevin Brennan, Graeme W. Watson and Max García-Melchor

Catal. Sci. Technol., 2024, 14, 1043
DOI: 10.1039/D3CY01333B

Graphene supported single metal atom catalysts for the efficient hydrogen oxidation reaction in alkaline media

Lianming Zhao, Xiaonan Han, Weichao Kong, Yanfu Tong, Yanping Ding, Jiajun Wang, Bingyu Li, Yonghui Liu, Jing Xu and Wei Xing

Catal. Sci. Technol., 2022, 12, 530
DOI: 10.1039/D1CY01959G

Tunable covalent benzo-heterocyclic rings constructed using two-dimensional conjugated polymers for visible-light-driven water splitting

Cong Wang, Ying-Nan Zhao, Zhong-Ling Lang, Yang-Guang Li, Zhong-Min Su and Hua-Qiao Tan

Nanoscale, 2023, 15, 18883
DOI: 10.1039/D3NR04049F

Incorporating Au11 nanoclusters on MoS2 nanosheet edges for promoting the hydrogen evolution reaction at the interface

Saniya Gratious, Arun Karmakar, Dhirendra Kumar, Subrata Kundu, Sudip Chakraborty and Sukhendu Mandal

Nanoscale, 2022, 14, 7919
DOI: 10.1039/D2NR00878E

Transition metal embedded C3N monolayers as promising catalysts for the hydrogen evolution reaction

Yameng Zhao, Dongwei Ma, Jing Zhang, Zhansheng Lu and Yuanxu Wang

Phys. Chem. Chem. Phys., 2019, 21, 20432
DOI: 10.1039/C9CP04267A

Hydrogen production based on a photoactivated nanowire-forest

Seyeong Lee, Zahid Hanif, Keumyoung Seo, Taekyung Lim, Hye-Min Shin, Sungjun Park, Su Hwan Kim, Sang Kyu Kwak, Sukwon Hong, Myung-Han Yoon and Sanghyun Ju

J. Mater. Chem. A, 2016, 4, 14988
DOI: 10.1039/C6TA06172A

Exploration of cobalt(ii) modification in a phenanthroline-based conjugated organic polymer towards trifunctional electrocatalysis

Sugandha Singh, Manas K. Ghorai and Kamal K. Kar

J. Mater. Chem. A, 2024, 12, 2400
DOI: 10.1039/D3TA04961B

Highly porous Ni–P electrode synthesized by an ultrafast electrodeposition process for efficient overall water electrolysis

DongHoon Song, Doosun Hong, YongKeun Kwon, HyoWon Kim, Jaewook Shin, Hyuck Mo Lee and EunAe Cho

J. Mater. Chem. A, 2020, 8, 12069
DOI: 10.1039/D0TA03739G

Electrochemical reduction of CO2 into CO on Cu(100): a new insight into the C–O bond breaking mechanism

Tian Sheng and Shi-Gang Sun

Chem. Commun., 2017, 53, 2594
DOI: 10.1039/C6CC08583K

A novel solid-to-solid electrocatalysis of graphene oxide reduction on copper electrode

Ying Guo, Ling Zhang, Bo Zhao, Kai Zhang, Matthew M. F. Yuen, Jian-Bin Xu, Xian-Zhu Fu, Rong Sun and Ching-Ping Wong

RSC Adv., 2015, 5, 87987
DOI: 10.1039/C5RA14050A

Influence of water on elementary reaction steps in electrocatalysis

Yoshihiro Gohda, Sebastian Schnur and Axel Groß

Faraday Discuss., 2009, 140, 233
DOI: 10.1039/B802270D

Electronic structure models of oxygen adsorption at the solvated, electrified Pt(111) interface

Kuan-Yu Yeh, Sally A. Wasileski and Michael J. Janik

Phys. Chem. Chem. Phys., 2009, 11, 10108
DOI: 10.1039/b909233a

Nickel nanograins anchored on a carbon framework for an efficient hydrogen evolution electrocatalyst and a flexible electrode

Zhiwei Zhang, Linjie Deng, Zhe Zhao, Yuting Zhao, Jingyu Yang, Jun Jiang, Gaoshan Huang and Yongfeng Mei

J. Mater. Chem. A, 2020, 8, 3499
DOI: 10.1039/C9TA13632K

Dynamic sampling of liquid metal structures for theoretical studies on catalysis

Charlie Ruffman, Krista G. Steenbergen, Anna L. Garden and Nicola Gaston

Chem. Sci., 2024, 15, 185
DOI: 10.1039/D3SC04416E

FeS2-anchored transition metal single atoms for highly efficient overall water splitting: a DFT computational screening study

Yingju Yang, Jing Liu, Feng Liu, Zhen Wang and Dawei Wu

J. Mater. Chem. A, 2021, 9, 2438
DOI: 10.1039/D0TA09903A

Design of novel SnIX (X = Br/Cl) Janus layers: electronic, optical, and photocatalytic properties, as well as defect and strain engineering

Anjana E. Sudheer, Golla Tejaswini, Matthias Posselt and D. Murali

J. Mater. Chem. A, 2025, 13, 34873
DOI: 10.1039/D5TA04079E

OH formation and H2adsorption at the liquid water–Pt(111) interface

Henrik H. Kristoffersen, Tejs Vegge and Heine Anton Hansen

Chem. Sci., 2018, 9, 6912
DOI: 10.1039/C8SC02495B

A model for the Heyrovsky reaction as the second step in hydrogen evolution

E. Santos, P. Hindelang, P. Quaino and W. Schmickler

Phys. Chem. Chem. Phys., 2011, 13, 6992
DOI: 10.1039/c0cp02748k

Mechanistic study on Cu-catalyzed CO2 electroreduction into CH4 at simulated low overpotentials based on an improved electrochemical model

Lihui Ou, Junxiang Chen, Yuandao Chen and Junling Jin

Phys. Chem. Chem. Phys., 2019, 21, 15531
DOI: 10.1039/C9CP02394A

Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design

Lauri Partanen, Mikko Hakala and Kari Laasonen

Phys. Chem. Chem. Phys., 2019, 21, 184
DOI: 10.1039/C8CP06143B

Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design

Lauri Partanen, Simon Alberti and Kari Laasonen

Phys. Chem. Chem. Phys., 2021, 23, 11538
DOI: 10.1039/D1CP00684C

Structure of the water/platinum interface––a first principles simulation under bias potential

Minoru Otani, Ikutaro Hamada, Osamu Sugino, Yoshitada Morikawa, Yasuharu Okamoto and Tamio Ikeshoji

Phys. Chem. Chem. Phys., 2008, 10, 3609
DOI: 10.1039/b803541e

Enhancing hydrogen evolution activity by doping and tuning the curvature of manganese-embedded carbon nanotubes

Haijun Liu, Lianming Zhao, Yonghui Liu, Jing Xu, Houyu Zhu and Wenyue Guo

Catal. Sci. Technol., 2019, 9, 5301
DOI: 10.1039/C9CY01174A

Highly active Pd–ZrO2 electrodes for hydrogen evolution reaction

Simone Minelli, Sandra Rondinini, Xiufang He, Alberto Vertova, Cristina Lenardi, Claudio Piazzoni, Silvia Locarno and Alessandro Minguzzi

Sustainable Energy Fuels, 2023, 7, 1333
DOI: 10.1039/D3SE00053B

Photocatalytic decarboxylation of lactic acid by Pt/TiO2

Kaituo Liu, Anton Litke, Yaqiong Su, Bart G. van Campenhout, Evgeny A. Pidko and Emiel J. M. Hensen

Chem. Commun., 2016, 52, 11634
DOI: 10.1039/C6CC06530A

Ab initio molecular dynamics investigation of the Pt(111)–water interface structure in an alkaline environment with high surface OH-coverages

Lauri Partanen and Kari Laasonen

Phys. Chem. Chem. Phys., 2024, 26, 18233
DOI: 10.1039/D4CP01100G

Metallic nanostructures with low dimensionality for electrochemical water splitting

Leigang Li, Pengtang Wang, Qi Shao and Xiaoqing Huang

Chem. Soc. Rev., 2020, 49, 3072
DOI: 10.1039/D0CS00013B

Semiempirical modeling of electrochemical charge transfer

Rebecca L. Gieseking, Mark A. Ratner and George C. Schatz

Faraday Discuss., 2017, 199, 547
DOI: 10.1039/C6FD00234J

Heterostructures of MXenes and N-doped graphene as highly active bifunctional electrocatalysts

Si Zhou, Xiaowei Yang, Wei Pei, Nanshu Liu and Jijun Zhao

Nanoscale, 2018, 10, 10876
DOI: 10.1039/C8NR01090K

Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts

Le Chang, Daojian Cheng, Luca Sementa and Alessandro Fortunelli

Nanoscale, 2018, 10, 17730
DOI: 10.1039/C8NR06105J

Engineering additional edge sites on molybdenum dichalcogenides toward accelerated alkaline hydrogen evolution kinetics

Qian Zhou, Guoqiang Zhao, Kun Rui, Yaping Chen, Xun Xu, Shi Xue Dou and Wenping Sun

Nanoscale, 2019, 11, 717
DOI: 10.1039/C8NR08028C

Vacancy-induced high activity of MoS2 monolayers for CO electroreduction: a computational study

Dongxu Jiao, Yu Tian, Yuejie Liu, Qinghai Cai and Jingxiang Zhao

Sustainable Energy Fuels, 2021, 5, 4932
DOI: 10.1039/D1SE00988E

Boosting the catalytic activity of water splitting and oxygen reduction reactions through axial coordination to MN4–C model catalysts

Yalei Sun, Baibiao Huang, Ying Dai and Wei Wei

J. Mater. Chem. A, 2025, 13, 24948
DOI: 10.1039/D5TA01464F

Platinum monolayer dispersed on MXenes for electrocatalyzed hydrogen evolution: a first-principles study

Mingqi He, Yanan Zhou, Qiquan Luo and Jinlong Yang

Nanoscale, 2024, 16, 15670
DOI: 10.1039/D4NR01864H

Density functional theory for transition metals and transition metal chemistry

Christopher J. Cramer and Donald G. Truhlar

Phys. Chem. Chem. Phys., 2009, 11, 10757
DOI: 10.1039/b907148b

Boosting the hydrogen evolution activity of a Co–N–C electrocatalyst by codoping with Al

Xiao Zhou, Haoran Yu, Yang Liu, Yong Kong, Yongxin Tao and Yong Qin

RSC Adv., 2019, 9, 33997
DOI: 10.1039/C9RA07939D

Mechanisms for hydrogen evolution on transition metal phosphide catalysts and a comparison to Pt(111)

Chenyang Li, Hao Gao, Wan Wan and Tim Mueller

Phys. Chem. Chem. Phys., 2019, 21, 24489
DOI: 10.1039/C9CP05094A

Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

Kristian B. Ørnsø, Juan M. Garcia-Lastra and Kristian S. Thygesen

Phys. Chem. Chem. Phys., 2013, 15, 19478
DOI: 10.1039/c3cp54050b

Modeling the active sites of Co-promoted MoS2 particles by DFT

Manuel Šarić, Jan Rossmeisl and Poul Georg Moses

Phys. Chem. Chem. Phys., 2017, 19, 2017
DOI: 10.1039/C6CP06881B

Enhancing the hydrogen evolution activity of MoS2 basal planes and edges using tunable carbon-based supports

Charlie Ruffman, Calum K. Gordon, J. T. A. Gilmour, Frank D. Mackenzie and Anna L. Garden

Nanoscale, 2021, 13, 3106
DOI: 10.1039/D0NR07100E

Metal-free photo- and electro-catalysts for hydrogen evolution reaction

Tianhao Li, Tao Hu, Liming Dai and Chang Ming Li

J. Mater. Chem. A, 2020, 8, 23674
DOI: 10.1039/D0TA08704A

A core–shell Pd1Ru1Ni2@Pt/C catalyst with a ternary alloy core and Pt monolayer: enhanced activity and stability towards the oxygen reduction reaction by the addition of Ni

Haoxiong Nan, Xinlong Tian, Junming Luo, Dai Dang, Rong Chen, Lina Liu, Xiuhua Li, Jianhuang Zeng and Shijun Liao

J. Mater. Chem. A, 2016, 4, 847
DOI: 10.1039/C5TA07740K

Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au–water interfaces

Xin Yang, Arghya Bhowmik, Tejs Vegge and Heine Anton Hansen

Chem. Sci., 2023, 14, 3913
DOI: 10.1039/D2SC06696C

A mixed-valent nonanuclear [Mn5IIMn4III] molecular cluster with cubic topology of highest symmetry as a bifunctional electrocatalyst for efficient water splitting

Chandan Sarkar, Tapan Sarkar, Aditi De, Nityananda Dutta, Julia Kłak, Allen G. Oliver, Ranjay K. Tiwari, J. N. Behera, Subrata Kundu and Manindranath Bera

J. Mater. Chem. A, 2024, 12, 22883
DOI: 10.1039/D4TA02951H

Advancing electrochemical N2 reduction: interfacial electrolyte effects and operando computational approaches

Lin Jiang, Xiaowan Bai, Xing Zhi, Kenneth Davey and Yan Jiao

EES Catal., 2025, 3, 57
DOI: 10.1039/D4EY00197D

A caveat of the charge-extrapolation scheme for modeling electrochemical reactions on semiconductor surfaces: an issue induced by a discontinuous Fermi level change

Yu Liu, Xinlong Ding, Mohan Chen and Shenzhen Xu

Phys. Chem. Chem. Phys., 2022, 24, 15511
DOI: 10.1039/D2CP00642A

Design of phosphorus-functionalized MXenes for highly efficient hydrogen evolution reaction

Youchao Kong, Shanshan Yan, Jinxian Feng, Shuangpeng Wang and Hui Pan

J. Mater. Chem. A, 2021, 9, 597
DOI: 10.1039/D0TA10136B

Removal of Cr(iii)/Cr(vi) from wastewater using defective porous boron nitride: a DFT study

Qiaoling Li, Yan Liu, Xiaofei Yu, Lanlan Li, Xinghua Zhang, Zunming Lu, Jing Lin, Xiaojing Yang and Yang Huang

Inorg. Chem. Front., 2018, 5, 1933
DOI: 10.1039/C8QI00416A

Hydrophobic interactions between water and pre-adsorbed D on the stepped Pt(533) surface

Maria J. T. C. van der Niet, Isja Dominicus, Marc T. M. Koper and Ludo B. F. Juurlink

Phys. Chem. Chem. Phys., 2008, 10, 7169
DOI: 10.1039/b809652j

Size-dependent trends in the hydrogen evolution activity and electronic structure of MoS2 nanotubes

Charlie Ruffman, J. T. A. Gilmour and Anna L. Garden

Nanoscale Adv., 2021, 3, 5860
DOI: 10.1039/D1NA00441G

An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations

Tian Sheng, Jin-Yu Ye, Wen-Feng Lin and Shi-Gang Sun

Phys. Chem. Chem. Phys., 2017, 19, 7476
DOI: 10.1039/C6CP08522A

Boosting the hydrogen evolution performance of ruthenium clusters through synergistic coupling with cobalt phosphide

Junyuan Xu, Tianfu Liu, Junjie Li, Bo Li, Yuefeng Liu, Bingsen Zhang, Dehua Xiong, Isilda Amorim, Wei Li and Lifeng Liu

Energy Environ. Sci., 2018, 11, 1819
DOI: 10.1039/C7EE03603E

First principles study of sulfuric acid anion adsorption on a Pt(111) electrode

Ryosuke Jinnouchi, Tatsuya Hatanaka, Yu Morimoto and Masatoshi Osawa

Phys. Chem. Chem. Phys., 2012, 14, 3208
DOI: 10.1039/c2cp23172g

Activating hexagonal boron nitride monolayers for efficient hydrogen evolution reaction by strong interfacial interactions with 2D M2X electrides

Siyao Wang and Jingxiang Zhao

Sustainable Energy Fuels, 2025, 9, 991
DOI: 10.1039/D4SE01604A

Tunable photocatalytic water splitting and solar-to-hydrogen efficiency in β-PdSe2monolayer

Mukesh Jakhar and Ashok Kumar

Catal. Sci. Technol., 2021, 11, 6445
DOI: 10.1039/D1CY00953B

Tunable Cu–M bimetal catalysts enable syngas electrosynthesis from carbon dioxide

Bo Xiong, Jing Liu, Yingju Yang, Junyan Ding and Zhixuan Hua

New J. Chem., 2022, 46, 1203
DOI: 10.1039/D1NJ04689F

Enhanced catalytic activity of SOx-incorporated graphene for the hydrogen evolution reaction

Chi Ho Lee, Eun Bi Nam and Sang Uck Lee

J. Mater. Chem. A, 2019, 7, 22615
DOI: 10.1039/C9TA07203A

Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces**

Laura Braunwarth, Christoph Jung and Timo Jacob

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202200336

Elucidating Molecular Interactions in Glycerol Adsorption at the Metal–Water Interface with Density Functional Theory

Nannan Shan and Bin Liu

Langmuir, 2019, 35, 4791
DOI: 10.1021/acs.langmuir.8b02385

Potential-Dependent Competitive Electroreduction of CO2 into CO and Formate on Cu(111) from an Improved H Coverage-Dependent Electrochemical Model with Explicit Solvent Effect

Lihui Ou and Zixi He

ACS Omega, 2020, 5, 12735
DOI: 10.1021/acsomega.0c00227

Insight into hydrogen production through molecular simulation of an electrode-ionomer electrolyte system

R. E. Jones, W. C. Tucker, M. J. L. Mills and S. Mukerjee

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5097609

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

Xiaowa Nie, Wenjia Luo, Michael J. Janik and Aravind Asthagiri

Journal of Catalysis, 2014, 312, 108
DOI: 10.1016/j.jcat.2014.01.013

Microkinetic Modelling of Electrochemical Oxygen Evolution Reaction on Ir(111)@N‐Graphene Surface

Adyasa Priyadarsini and Bhabani S. Mallik

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202400907

Density Functional Study of Hydrogen Evolution on Cobalt-Embedded Carbon Nanotubes: Effects of Doping and Surface Curvature

Lianming Zhao, Sheng Guo, Haijun Liu, Houyu Zhu, Saifei Yuan and Wenyue Guo

ACS Appl. Nano Mater., 2018, 1, 6258
DOI: 10.1021/acsanm.8b01466

Phenylene Spacer Incorporation Enables Band Structure Engineering of 2D Heterotriangulene Polymers for Enhanced Photocatalytic Hydrogen Evolution

Xiaocao Shan, Tianchun Li, Tianyang Liu and Yu Jing

ACS Sustainable Chem. Eng., 2025, 13, 859
DOI: 10.1021/acssuschemeng.4c07350

Solvent Effects for Methanol Electrooxidation on Gold

Mikael Valter, Björn Wickman and Anders Hellman

J. Phys. Chem. C, 2021, 125, 1355
DOI: 10.1021/acs.jpcc.0c08923

Nonstoichiometric Oxides as Low-Cost and Highly-Efficient Oxygen Reduction/Evolution Catalysts for Low-Temperature Electrochemical Devices

Dengjie Chen, Chi Chen, Zarah Medina Baiyee, Zongping Shao and Francesco Ciucci

Chem. Rev., 2015, 115, 9869
DOI: 10.1021/acs.chemrev.5b00073

Role of tungsten carbide (WC) and its hybrids in electrochemical water splitting application- A comprehensive review

Umair Sohail, Erum Pervaiz, Maryum Ali, Rafiq Khosa, Abdul Shakoor and Uzair Abdullah

FlatChem, 2022, 35, 100404
DOI: 10.1016/j.flatc.2022.100404

Perspective: How good is DFT for water?

Michael J. Gillan, Dario Alfè and Angelos Michaelides

The Journal of Chemical Physics, 2016, 144
DOI: 10.1063/1.4944633

Mn-doped perovskite-type oxide LaFeO3 as highly active and durable bifunctional electrocatalysts for oxygen electrode reactions

Jingze Zhang, Sheng Zhu, Yulin Min and Qunjie Xu

Front. Mater. Sci., 2020, 14, 459
DOI: 10.1007/s11706-020-0513-9

Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method

Yi An, Wei Cao, Min Ouyang, Shiqi Chen, Guangjin Wang and Xiaobo Chen

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0153358

Hydrogen Adsorption on Au-Supported Pt and Pd Nanoislands: A Computational Study of Hydrogen Coverage Effects

Juan A. Santana and Joshua Meléndez-Rivera

J. Phys. Chem. C, 2021, 125, 5110
DOI: 10.1021/acs.jpcc.0c11566

Ab Initio Simulations of Water/Metal Interfaces

Axel Groß and Sung Sakong

Chem. Rev., 2022, 122, 10746
DOI: 10.1021/acs.chemrev.1c00679

Reduced partition function ratios of hydrogen species adsorbed on platinum cluster Pt19 studied by density functional theory

Satoshi Yanase and Takao Oi

Journal of Nuclear Science and Technology, 2017, 54, 1131
DOI: 10.1080/00223131.2017.1344578

Graphene Activation Explains the Enhanced Hydrogen Evolution on Graphene-Coated Molybdenum Carbide Electrocatalysts

Timothy T. Yang and Wissam A. Saidi

J. Phys. Chem. Lett., 2020, 11, 2759
DOI: 10.1021/acs.jpclett.0c00615

Recent Advances in Revealing the Electrocatalytic Mechanism for Hydrogen Energy Conversion System

Mingxin Cai, Yiran Zhang, Peilei He and Zhicheng Zhang

Small, 2024, 20
DOI: 10.1002/smll.202405008

Transition Metal Atoms Anchored on CuPS3 Monolayer for Enhancing Catalytic Performance of Hydrogen Evolution Reactions

Yongxiu Sun, Aijian Huang, Zhijie Li, Yong-Qing Fu and Zhiguo Wang

Electrocatalysis, 2022, 13, 494
DOI: 10.1007/s12678-022-00742-6

Constant inner potential DFT for modelling electrochemical systems under constant potential and bias

Marko M. Melander, Tongwei Wu, Timo Weckman and Karoliina Honkala

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-023-01184-4

Molecular and Atomic Hydrogen Interactions with Au−Ir Near-Surface Alloys

Peter A. Ferrin, Shampa Kandoi, Junliang Zhang, Radoslav Adzic and Manos Mavrikakis

J. Phys. Chem. C, 2009, 113, 1411
DOI: 10.1021/jp804758y

Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study

Liang Yu, Xiulian Pan, Xiaoming Cao, P. Hu and Xinhe Bao

Journal of Catalysis, 2011, 282, 183
DOI: 10.1016/j.jcat.2011.06.015

Elektrochemie der Wasserstoffentwicklungsreaktion: Optimierung durch Korrelation von Experiment und Theorie

Yao Zheng, Yan Jiao, Mietek Jaroniec and Shi Zhang Qiao

Angewandte Chemie, 2015, 127, 52
DOI: 10.1002/ange.201407031

Challenges for ab initio molecular dynamics simulations of electrochemical interfaces

Axel Groß

Current Opinion in Electrochemistry, 2023, 40, 101345
DOI: 10.1016/j.coelec.2023.101345

A post Gurney quantum mechanical perspective on the electrolysis of water: ion neutralization in solution

Enyi Guo and David R. McKenzie

Proc. R. Soc. A., 2017, 473, 20170371
DOI: 10.1098/rspa.2017.0371

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Egill Skúlason, Vladimir Tripkovic, Mårten E. Björketun, Sigrídur Gudmundsdóttir, Gustav Karlberg, Jan Rossmeisl, Thomas Bligaard, Hannes Jónsson and Jens K. Nørskov

J. Phys. Chem. C, 2010, 114, 18182
DOI: 10.1021/jp1048887

Hydrogen evolution on Au(111) covered with submonolayers of Pd

Mårten E. Björketun, Gustav S. Karlberg, Jan Rossmeisl, Ib Chorkendorff, Holger Wolfschmidt, Ulrich Stimming and Jens K. Nørskov

Phys. Rev. B, 2011, 84
DOI: 10.1103/PhysRevB.84.045407

Well-Defined Nanoparticle Electrocatalysts for the Refinement of Theory

Jamie A. Trindell, Zhiyao Duan, Graeme Henkelman and Richard M. Crooks

Chem. Rev., 2020, 120, 814
DOI: 10.1021/acs.chemrev.9b00246

Electronic Structure and d-Band Center Control Engineering over Ni-Doped CoP3 Nanowall Arrays for Boosting Hydrogen Production

Jing Qi, Tianli Wu, Mengyao Xu, Dan Zhou and Zhubing Xiao

Nanomaterials, 2021, 11, 1595
DOI: 10.3390/nano11061595

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

Karen Chan and Jens K. Nørskov

J. Phys. Chem. Lett., 2016, 7, 1686
DOI: 10.1021/acs.jpclett.6b00382

A simple method to approximate electrode potential-dependent activation energies using density functional theory

Sneha A. Akhade, Nicole J. Bernstein, Monica R. Esopi, Michael J. Regula and Michael J. Janik

Catalysis Today, 2017, 288, 63
DOI: 10.1016/j.cattod.2017.01.050

Single Atom‐Modified Hybrid Transition Metal Carbides as Efficient Hydrogen Evolution Reaction Catalysts

Yitao Gu, Bo Wei, Dominik Legut, Zhongheng Fu, Shiyu Du, Haijun Zhang, Joseph S. Francisco and Ruifeng Zhang

Adv Funct Materials, 2021, 31
DOI: 10.1002/adfm.202104285

The Influence of Pt Layers in Ag@PtnL(111) (n = 1 and 2) on Oxygen Reduction Reaction: A Theoretical Study

Kai Li, Feng He, Guangyou Xie, Ying Wang, Menggai Jiao, Hao Tang and Zhijian Wu

J. Electrochem. Soc., 2016, 163, F945
DOI: 10.1149/2.1311608jes

The electrochemical interface in first-principles calculations

Kathleen Schwarz and Ravishankar Sundararaman

Surface Science Reports, 2020, 75, 100492
DOI: 10.1016/j.surfrep.2020.100492

First-Principles Prediction of the Protective Effect of Sulfur in Composite Ni/Ni3S2 Hydrogen Evolution Catalysts

Dipam Patel and Gyeong S. Hwang

J. Phys. Chem. C, 2025, 129, 20170
DOI: 10.1021/acs.jpcc.5c04785

Catalytic consequences of hydrogen addition events and solvent-adsorbate interactions during guaiacol-H2 reactions at the H2O-Ru(0 0 0 1) interface

Alyssa J.R. Hensley, Jacob Bray, Junnan Shangguan, Ya-Huei (Cathy) Chin and Jean-Sabin McEwen

Journal of Catalysis, 2021, 395, 467
DOI: 10.1016/j.jcat.2020.09.034

Kinetically induced irreversibility in electro-oxidation and reduction of Pt surface

Ryosuke Jinnouchi, Kensaku Kodama, Takahisa Suzuki and Yu Morimoto

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4920974

The Role of Pt3/TiO2(h K l) Interface in Hydrogen and Water Splitting: A DFT Perspective on Reactivity and Limitations

Ericson H. N. S. Thaines, Aline C. Oliveira, Leandro A. Pocrifka, Gustavo Doubek, Leonardo M. da Silva, Hudson Zanin and Renato G. Freitas

ACS Omega, 2025, 10, 35604
DOI: 10.1021/acsomega.5c01650

Edge sites dominate the hydrogen evolution reaction on platinum nanocatalysts

Zhihong Huang, Tao Cheng, Aamir Hassan Shah, Guangyan Zhong, Chengzhang Wan, Peiqi Wang, Mengning Ding, Jin Huang, Zhong Wan, Sibo Wang, Jin Cai, Bosi Peng, Haotian Liu, Yu Huang, William A. Goddard and Xiangfeng Duan

Nat Catal, 2024, 7, 678
DOI: 10.1038/s41929-024-01156-x

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

Vladimir Tripković, Egill Skúlason, Samira Siahrostami, Jens K. Nørskov and Jan Rossmeisl

Electrochimica Acta, 2010, 55, 7975
DOI: 10.1016/j.electacta.2010.02.056

Insights on the Corrosion and Degradation of MXenes as Electrocatalysts for Hydrogen Evolution Reaction

Hongxing Liang and Jing Liu

ChemCatChem, 2022, 14
DOI: 10.1002/cctc.202101375

2D MXenes: A New Family of Promising Catalysts for the Hydrogen Evolution Reaction

Guoping Gao, Anthony P. O’Mullane and Aijun Du

ACS Catal., 2017, 7, 494
DOI: 10.1021/acscatal.6b02754

Interfacial effects on the catalysis of the hydrogen evolution, oxygen evolution and CO2-reduction reactions for (co-)electrolyzer development

Juan Herranz, Julien Durst, Emiliana Fabbri, Alexandra Patru, Xi Cheng, Anastasia A. Permyakova and Thomas J. Schmidt

Nano Energy, 2016, 29, 4
DOI: 10.1016/j.nanoen.2016.01.027

Model for the electrocatalysis of hydrogen evolution

E. Santos, A. Lundin, K. Pötting, P. Quaino and W. Schmickler

Phys. Rev. B, 2009, 79
DOI: 10.1103/PhysRevB.79.235436

Theoretical Insights into the Hydrogen Evolution Reaction on VGe2N4 and NbGe2N4 Monolayers

Mihir Ranjan Sahoo, Avijeet Ray and Nirpendra Singh

ACS Omega, 2022, 7, 7837
DOI: 10.1021/acsomega.1c06730

Adsorption and Diffusion of Hydrogen on the Surface of the Pt24 Subnanoparticle. A DFT Study

Stanislav K. Ignatov, Andrey I. Okhapkin, Oleg B. Gadzhiev, Alexey G. Razuvaev, Sebastian Kunz and Marcus Bäumer

J. Phys. Chem. C, 2016, 120, 18570
DOI: 10.1021/acs.jpcc.6b04555

Hydrogen at Electrochemical Interfaces

Osamu Sugino

J. Phys. Soc. Jpn., 2020, 89, 051013
DOI: 10.7566/JPSJ.89.051013

Unveiling substitutional doping strategy of non-metals in 2D holey graphyne for computational design of efficient catalyst for hydrogen evolution reaction

K. Simmy Joseph, Brahmananda Chakraborty and Shweta Dabhi

Surfaces and Interfaces, 2025, 56, 105561
DOI: 10.1016/j.surfin.2024.105561

Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol

Isaiah Barth, James Akinola, Jonathan Lee, Oliver Y. Gutiérrez, Udishnu Sanyal, Nirala Singh and Bryan R. Goldsmith

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0085298

Self-Templated Growth of Vertically Aligned 2H-1T MoS2 for Efficient Electrocatalytic Hydrogen Evolution

Jing Yang, Kai Wang, Jixin Zhu, Chao Zhang and Tianxi Liu

ACS Appl. Mater. Interfaces, 2016, 8, 31702
DOI: 10.1021/acsami.6b11298

The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles

Timothy T. Yang and Wissam A. Saidi

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01244-3

Maximizing Hydrogen Evolution Performance on Pt in Buffered Solutions: Mass Transfer Constrains of H2 and Buffer Ions

Keisuke Obata, Liga Stegenburga and Kazuhiro Takanabe

J. Phys. Chem. C, 2019, 123, 21554
DOI: 10.1021/acs.jpcc.9b05245

High Elastic Strain Directly Tunes the Hydrogen Evolution Reaction on Tungsten Carbide

Kai Yan, Seok Ki Kim, Alireza Khorshidi, Pradeep R. Guduru and Andrew A. Peterson

J. Phys. Chem. C, 2017, 121, 6177
DOI: 10.1021/acs.jpcc.7b00281

Reaction pathways derived from DFT for understanding catalytic decomposition of formic acid into hydrogen on noble metals

Chaoquan Hu, Siu-Wa Ting, Kwong-Yu Chan and Wei Huang

International Journal of Hydrogen Energy, 2012, 37, 15956
DOI: 10.1016/j.ijhydene.2012.08.035

Elucidating Hydrogen Oxidation/Evolution Kinetics in Base and Acid by Enhanced Activities at the Optimized Pt Shell Thickness on the Ru Core

Katherine Elbert, Jue Hu, Zhong Ma, Yu Zhang, Guangyu Chen, Wei An, Ping Liu, Hugh S. Isaacs, Radoslav R. Adzic and Jia X. Wang

ACS Catal., 2015, 5, 6764
DOI: 10.1021/acscatal.5b01670

Ce-doped NiCo-layered double hydroxide based self-supporting tremella-shaped nanoflower heterostructure as efficient electrocatalyst for the oxygen evolution reaction

Renzhi Qi, Zhaoping Zhong, You Jia, Fuqiang Chen, Yuxuan Yang, Xiang Zheng, Qian Li, Qihang Ye and Haoran Du

Journal of Environmental Chemical Engineering, 2024, 12, 114376
DOI: 10.1016/j.jece.2024.114376

Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer

Nicolas G. Hörmann, Markus Jäckle, Florian Gossenberger, Tanglaw Roman, Katrin Forster-Tonigold, Maryam Naderian, Sung Sakong and Axel Groß

Journal of Power Sources, 2015, 275, 531
DOI: 10.1016/j.jpowsour.2014.10.198

Electrochemical Reduction of Aqueous Imidazolium on Pt(111) by Proton Coupled Electron Transfer

Kuo Liao, Mikhail Askerka, Elizabeth L. Zeitler, Andrew B. Bocarsly and Victor S. Batista

Top Catal, 2015, 58, 23
DOI: 10.1007/s11244-014-0340-2

Design of Experiments (DoE)-Based Optimization of Synthetic Processes in Nickel Phosphides for High-Performance Electrochemical Application

Dong-Kyu Lee, Jaehyoung Lim, Jihyun Park, Dohun Kim, Subramani Surendran, Gnanaprakasam Janani, Joon Young Kim and Uk Sim

Mater. Trans., 2022, 63, 1345
DOI: 10.2320/matertrans.MT-MB2022011

Metal dimers anchored on boron nitride monolayers with boron divacancy as an effective nitrogen fixation electrocatalyst: A computational study

Zhenzhen Wang, Zhiyi Liu, Aling Ma, Xin Liu, Fang Xu, Dandan Wu, Fanghui Wu, Hong Xu and Guohong Fan

International Journal of Hydrogen Energy, 2024, 56, 55
DOI: 10.1016/j.ijhydene.2023.12.142

In Situ Optical Quantification of Adsorbates and Surface Charges on Copper Crystals and Their Impact on the Hydrogen Evolution Reaction in Hydrochloric Electrolytes

Miao-Hsuan Chien, Saul Vazquez-Miranda, Reza Sharif, Kurt Hingerl and Christoph Cobet

J. Phys. Chem. C, 2018, 122, 8984
DOI: 10.1021/acs.jpcc.8b01149

Two-dimensional Janus AgBiP2X3X3′ (X, X′ = S, Se, Te): Efficient intrinsic electric field regulatory strategy for photocatalytic overall water-splitting

Chuye Quan, Shilei Ji, Ruijia Yao, Wei Liu, Jianping Yang and Xing’ao Li

International Journal of Hydrogen Energy, 2024, 56, 1227
DOI: 10.1016/j.ijhydene.2023.12.260

Elucidating the Mechanism of Electrochemical N2 Reduction at the Ru(0001) Electrode

Ebrahim Tayyebi, Younes Abghoui and Egill Skúlason

ACS Catal., 2019, 9, 11137
DOI: 10.1021/acscatal.9b03903

Predicting New MXene-like Two-Dimensional Materials Pb2CO2 and Sn2CO2 as Potential Hydrogen Evolution Reaction Catalysts

Xiaomin Nie, Yi-min Ding, Huilong Dong and Youyong Li

J. Phys. Chem. C, 2021, 125, 22562
DOI: 10.1021/acs.jpcc.1c06961

Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics

Ya-Hui Fang, Guang-Feng Wei and Zhi-Pan Liu

J. Phys. Chem. C, 2013, 117, 7669
DOI: 10.1021/jp400608p

Electrocatalysis of hydrogen evolution reaction on tri-metallic Rh@Pd/Pt(poly) electrode

M. Smiljanić, Z. Rakočević and S. Štrbac

International Journal of Hydrogen Energy, 2018, 43, 2763
DOI: 10.1016/j.ijhydene.2017.12.112

A Model for Proton Transfer to Metal Electrodes

Florian Wilhelm, Wolfgang Schmickler, Renat R. Nazmutdinov and Eckhard Spohr

J. Phys. Chem. C, 2008, 112, 10814
DOI: 10.1021/jp800414f

Theoretical Study on a Potential Oxygen Reduction Reaction Electrocatalyst: Single Fe Atoms Supported on Graphite Carbonitride

Siwei Yang, Lingshan Lyu, Chaoyu Zhao, Huiling Liu and Xuri Huang

Langmuir, 2021, 37, 428
DOI: 10.1021/acs.langmuir.0c03080

Energy transformation in water and oxygen-containing electrolytes

K. D. Pershina, V. V. Kokhanenko, L. N. Masliuk and K. A. Kazdobin

Surf. Engin. Appl.Electrochem., 2012, 48, 90
DOI: 10.3103/S1068375512010127

Sub-2 nm Ultrasmall High-Entropy Alloy Nanoparticles for Extremely Superior Electrocatalytic Hydrogen Evolution

Guang Feng, Fanghua Ning, Jin Song, Huaifang Shang, Kun Zhang, Zhengping Ding, Peng Gao, Wangsheng Chu and Dingguo Xia

J. Am. Chem. Soc., 2021, 143, 17117
DOI: 10.1021/jacs.1c07643

The Oxygen Reduction Reaction on Nitrogen-Doped Graphene

Felix Studt

Catal Lett, 2013, 143, 58
DOI: 10.1007/s10562-012-0918-x

Facile Fabrication of Ni9S8/Ag2S Intertwined Structures for Oxygen and Hydrogen Evolution Reactions

Rathindranath Biswas, Imtiaz Ahmed, Priyanka Manna, Partha Mahata, Rajendra S. Dhayal, Amol Singh, Jouko Lahtinen and Krishna Kanta Haldar

ChemPlusChem, 2023, 88
DOI: 10.1002/cplu.202200320

Rational design of superior catalysts from topological semimetals with nontrivial energy window

Min Zhao, Li‐Rong Wang, Wei Liu, Ming‐Hang Li, Ying Liu, Xue‐Fang Dai, Guo‐Dong Liu and Xiao‐Ming Zhang

Rare Metals, 2024, 43, 1956
DOI: 10.1007/s12598-023-02574-9

Two‐Dimensional Covalent Heptazine‐Based Framework Enables Highly Photocatalytic Performance for Overall Water Splitting

Yingnan Zhao, Cong Wang, Xingqi Han, Zhongling Lang, Congcong Zhao, Liying Yin, Huiying Sun, Likai Yan, Hongda Ren and Huaqiao Tan

Advanced Science, 2022, 9
DOI: 10.1002/advs.202202417

Modeling Electrochemical Reactions at the Solid-liquid Interface Using Density Functional Calculations

Egill Skúlason

Procedia Computer Science, 2015, 51, 1887
DOI: 10.1016/j.procs.2015.05.431

Phase Modulation of (1T‐2H)‐MoSe2/TiC‐C Shell/Core Arrays via Nitrogen Doping for Highly Efficient Hydrogen Evolution Reaction

Shengjue Deng, Fan Yang, Qinghua Zhang, Yu Zhong, Yinxiang Zeng, Shiwei Lin, Xiuli Wang, Xihong Lu, Cai‐Zhuang Wang, Lin Gu, Xinhui Xia and Jiangping Tu

Advanced Materials, 2018, 30
DOI: 10.1002/adma.201802223

Charge Reorganization at the Adsorbate Covered Electrode Surface Probed through in Situ Resonant X-ray Diffraction Combined with ab Initio Modeling

Yvonne Grunder, Christopher A. Lucas, Paul B. J. Thompson, Yves Joly and Yvonne Soldo-Olivier

J. Phys. Chem. C, 2022, 126, 4612
DOI: 10.1021/acs.jpcc.1c09857

Single Metal‐Embedded Nitrogen Heterocycle Aromatic Catalysts for Efficient and Selective Two‐Electron Water Electrolysis Toward Hydrogen Peroxide

Pengting Sun, Jiaxiang Qiu, Jinlong Wu, Daoxiong Wu, Ruirui Wang, Xiaohong Yan, Yangyang Wan and Xiaojun Wu

Carbon Energy, 2025, 7
DOI: 10.1002/cey2.70042

Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles

Qing Tang and De-en Jiang

ACS Catal., 2016, 6, 4953
DOI: 10.1021/acscatal.6b01211

On the Thermodynamic Equivalence of Grand Canonical, Infinite‐Size, and Capacitor‐Based Models in First‐Principle Electrochemistry

Georg Kastlunger, Sudarshan Vijay, Xi Chen, Shubham Sharma and Andrew Peterson

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202300950

Exploring single-atom catalysis for hydrogen evolution and storage: A DFT insight into first-row transition metal-porphyrin complexes (Porph@TMs)

Faheem Abbas, Saleem Nawaz Khan, Sadaf Bibi, Mariyum Yousaf, Francis Enujekwu, Muhammad Salman Khan, Sami Ullah and Mohammed Ali Assiri

Gas Science and Engineering, 2025, 139, 205646
DOI: 10.1016/j.jgsce.2025.205646

A comparative study of thermal- and electrocatalytic conversion of furfural: methylfuran as a primary and major product

Reda Bababrik, Daniel Santhanaraj, Daniel E. Resasco and Bin Wang

J Appl Electrochem, 2021, 51, 19
DOI: 10.1007/s10800-020-01427-y

Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal–Organic Framework

Keying Chen, Courtney A. Downes, Eugene Schneider, Jason D. Goodpaster and Smaranda C. Marinescu

ACS Appl. Mater. Interfaces, 2021, 13, 16384
DOI: 10.1021/acsami.1c01727

Electronic structure calculations on electrolyte–electrode interfaces: Successes and limitations

Ryosuke Jinnouchi, Kensaku Kodama and Yu Morimoto

Current Opinion in Electrochemistry, 2018, 8, 103
DOI: 10.1016/j.coelec.2018.03.024

Electrochemistry on the computer: Understanding how to tailor the metal overlayers for the oxygen reduction reaction

J. Rossmeisl and J.K. Nørskov

Surface Science, 2008, 602, 2337
DOI: 10.1016/j.susc.2008.05.015

Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single‐Atom Catalysts

Songbo Ye, Fangzhou Liu, Fangxin She, Jiaxiang Chen, Di Zhang, Akichika Kumatani, Hitoshi Shiku, Li Wei and Hao Li

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202425402

Investigation of Doping Effects on the Local Electrochemical Activity of Transition Metal Dichalcogenides 2D Materials

Walner Costa Silva, Moonjoo Kim, Geovane Arruda de Oliveira, Leandro Vitor da Silva, Emmanuel Batsa Tetteh, Cynthia Marina Rivaldo Gomez, Wellerson dos Reis Ramos, Benjamin Fragneaud, Wolfgang Schuhmann, Carla Santana Santos and Daniel Grasseschi

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202403224

Theoretical Design and Synthesis of Metal–Inorganic Frameworks Using Host Atom‐Centered Building Blocks for Efficient Catalysis with Diverse Reactive Sites

Chao He, Xingxing Dong, Junqiu Zhang, Shaogang Xu, Xiang Huang, Hui Wang, Changchun He, Xiaowei Liang, Maohai Xie and Hu Xu

Adv Funct Materials, 2025, 35
DOI: 10.1002/adfm.202418750

Density Functional Calculations of the Sequential Adsorption of Hydrogen on Single Atom and Small Clusters of Pd and Pt Supported on Au(111)

Joshua Meléndez-Rivera and Juan A. Santana

Electrocatalysis, 2023, 14, 325
DOI: 10.1007/s12678-022-00802-x

Fe5Ge2Te2: Iron‐rich Layered Chalcogenide for Highly Efficient Hydrogen Evolution

Eunsoo Lee, Amir A. Rezaie, Diana Luong, Johan A. Yapo and Boniface P. T. Fokwa

Zeitschrift anorg allge chemie, 2022, 648
DOI: 10.1002/zaac.202200066

pH in Grand Canonical Statistics of an Electrochemical Interface

Martin Hangaard Hansen and Jan Rossmeisl

J. Phys. Chem. C, 2016, 120, 29135
DOI: 10.1021/acs.jpcc.6b09019

Free energy landscape of electrocatalytic CO2 reduction to CO on aqueous FeN4 center embedded graphene studied by ab initio molecular dynamics simulations

Tian Sheng and Shi-Gang Sun

Chemical Physics Letters, 2017, 688, 37
DOI: 10.1016/j.cplett.2017.09.052

Mechanisms and Potential-Dependent Energy Barriers for Hydrogen Evolution on Supported MoS2 Catalysts

Charlie Ruffman, Calum K. Gordon, Egill Skúlason and Anna L. Garden

J. Phys. Chem. C, 2020, 124, 17015
DOI: 10.1021/acs.jpcc.0c04146

Converting formaldehyde in methanol with MoO2 under irradiation: A pollution-free strategy for cleaning air

Banghong Deng, Zhenglin Chen, Lixia Yang, Jiawei Guo, Cheng Cheng, Xuefei Li, Shuqu Zhang and Shenglian Luo

Journal of Hazardous Materials, 2024, 466, 133606
DOI: 10.1016/j.jhazmat.2024.133606

Tafel Kinetics of Electrocatalytic Reactions: From Experiment to First-Principles

Ya-Hui Fang and Zhi-Pan Liu

ACS Catal., 2014, 4, 4364
DOI: 10.1021/cs501312v

An emerging 2D borophene nanomaterial: Synthesis, properties and hydrogen energy applications

Feihong Yang and Yong Pan

Coordination Chemistry Reviews, 2025, 545, 217015
DOI: 10.1016/j.ccr.2025.217015

Ab Initio Thermodynamic Modeling of Electrified Metal–Oxide Interfaces: Consistent Treatment of Electronic and Ionic Chemical Potentials

Zhenhua Zeng, Martin Hangaard Hansen, Jeffrey P. Greeley, Jan Rossmeisl and Mårten E. Björketun

J. Phys. Chem. C, 2014, 118, 22663
DOI: 10.1021/jp507519a

Transition metal single-atom supported on PC3 monolayer for highly efficient hydrogen evolution reaction by combined density functional theory and machine learning study

Song Lu, Jie Cao, Yang Zhang, Fengliu Lou and Zhixin Yu

Applied Surface Science, 2022, 606, 154945
DOI: 10.1016/j.apsusc.2022.154945

CO 2 hydrogenation to methanol over Pt functionalized Hf-UiO-67 versus Zr-UiO-67

Dag Kristian Sannes, Sri Harsha Pulumati, Egill Skúlason, Ainara Nova and Unni Olsbye

Phil. Trans. R. Soc. A., 2024, 382
DOI: 10.1098/rsta.2023.0269

Single Pd atoms supported by graphitic carbon nitride, a potential oxygen reduction reaction catalyst from theoretical perspective

Feng He, Kai Li, Cong Yin, Ying Wang, Hao Tang and Zhijian Wu

Carbon, 2017, 114, 619
DOI: 10.1016/j.carbon.2016.12.061

Direct Demonstration of Unified Brønsted−Evans−Polanyi Relationships for Proton-Coupled Electron Transfer Reactions on Transition Metal Surfaces

Hee-Joon Chun, Zhenhua Zeng and Jeffrey Greeley

J. Electrochem. Soc., 2020, 167, 166516
DOI: 10.1149/1945-7111/abd3bc

First-principles Calculations under an External Electric Field: Electrochemical Reactions and Control of Electronic Structures

Minoru OTANI

J. Vac. Soc. Jpn., 2011, 54, 512
DOI: 10.3131/jvsj2.54.512

Uncovering the Surface and Phase Effect of Molybdenum Carbides on Hydrogen Evolution: A First-Principles Study

Guang-Qiang Yu, Bo-Ying Huang, Xiaobo Chen, Da Wang, Feipeng Zheng and Xi-Bo Li

J. Phys. Chem. C, 2019, 123, 21878
DOI: 10.1021/acs.jpcc.9b04461

Bismuth mediated tuning of electronic structure and enhanced adhesion in molybdenum based bifunctional catalysts for efficient water splitting

Junzi Huang, Weitao Han, Liang Li, Bingbing Gong, He Lin, Peng Wei, Yahong Xie, Yi Zhang, Zhiyu Wang and Ying Qi

Separation and Purification Technology, 2025, 360, 131037
DOI: 10.1016/j.seppur.2024.131037

Ab initio modelling of interfacial electrochemical properties: beyond implicit solvation limitations

Arthur Hagopian, Aurélie Falcone, Mouna Ben Yahia and Jean-Sébastien Filhol

J. Phys.: Condens. Matter, 2021, 33, 304001
DOI: 10.1088/1361-648X/ac0207

Investigation of Strain and Transition-Metal Doping Effect on Hydrogen Evolution Reaction Catalysts of Mo2C, MoP, and Ni2P

Feng Zhang, Lei He, Sen Lian, Mingyue Wang, Xue Chen, Jikang Yin, Huaqing Pan, Junfeng Ren and Meina Chen

J. Phys. Chem. C, 2021, 125, 19119
DOI: 10.1021/acs.jpcc.1c04745

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Robert E. Warburton, Alexander V. Soudackov and Sharon Hammes-Schiffer

Chem. Rev., 2022, 122, 10599
DOI: 10.1021/acs.chemrev.1c00929

Stark effect on vibration frequencies of sulfate on Pt(111) electrode

Ryosuke Jinnouchi, Tatsuya Hatanaka, Yu Morimoto and Masatoshi Osawa

Electrochimica Acta, 2013, 101, 254
DOI: 10.1016/j.electacta.2012.12.104

Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111)

Sudarsan Surendralal, Mira Todorova and Jörg Neugebauer

J. Chem. Theory Comput., 2024, 20, 2192
DOI: 10.1021/acs.jctc.3c00997

Density Functional Theory Study on the Hydrogen Evolution Reaction in the S-rich SnS2 Nanosheets

Yongxiu Sun and Zhiguo Wang

Electrocatalysis, 2020, 11, 604
DOI: 10.1007/s12678-020-00618-7

Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study

Peng Shen, Sikai Wu, Chen Hu, Zhihai Cheng, Jiang Wu, Guangqian Luo, Hong Yao, Xu Mao, Mao Song and Xiaolian Yang

Journal of Molecular Graphics and Modelling, 2023, 118, 108357
DOI: 10.1016/j.jmgm.2022.108357

Crystallinity Dependence of Ruthenium Nanocatalyst toward Hydrogen Evolution Reaction

Yutong Li, Lei A Zhang, Yong Qin, Fuqiang Chu, Yong Kong, Yongxin Tao, Yongxin Li, Yunfei Bu, Dong Ding and Meilin Liu

ACS Catal., 2018, 8, 5714
DOI: 10.1021/acscatal.8b01609

Linear Scaling Relationships to Predict pKa’s and Reduction Potentials for Bioinspired Hydrogenase Catalysis

Rakesh C. Puthenkalathil and Bernd Ensing

Inorg. Chem., 2022, 61, 113
DOI: 10.1021/acs.inorgchem.1c02429

Catalytic reactivity descriptors of metal‐nitrogen‐doped carbon catalysts for electrocatalysis

Hong Liu, Jiejie Li, Jordi Arbiol, Bo Yang and Pengyi Tang

EcoEnergy, 2023, 1, 154
DOI: 10.1002/ece2.12

Design of A series of high-performance topology catalyst APt3 (A = Dy, Nd, Sc, Sm, Y, Pr) materials

Min Zhao, Shengcong Wang, Hongshi Li, Lei Jin, Ying Liu, Xuefang Dai, Xiaoming Zhang and Guodong Liu

iScience, 2025, 28, 113352
DOI: 10.1016/j.isci.2025.113352

Nature of Highly Active Electrocatalytic Sites for the Hydrogen Evolution Reaction at Pt Electrodes in Acidic Media

Marcus D. Pohl, Sebastian Watzele, Federico Calle-Vallejo and Aliaksandr S. Bandarenka

ACS Omega, 2017, 2, 8141
DOI: 10.1021/acsomega.7b01126

Unraveling the mechanism of hydrogen evolution reaction on cobalt compound electrocatalysts

Tao Yang, Haonan Xie, Ning Ma, Enzuo Liu, Chunsheng Shi, Chunnian He and Naiqin Zhao

Applied Surface Science, 2021, 550, 149355
DOI: 10.1016/j.apsusc.2021.149355

Gold oxide films grown in the confined aqueous layer between gold and organic solvents

L.M. Gassa, Jorge Omar Zerbino, A. Meyra, M.G. Sustersic, S. Siboni and C. Della Volpe

Journal of Electroanalytical Chemistry, 2014, 728, 94
DOI: 10.1016/j.jelechem.2014.06.018

Tailoring single walled carbon nanotube for improved CO2 gas applications: Insights from ab initio simulations

K.K. Korir and Kibet Too Philemon

Materialia, 2020, 11, 100694
DOI: 10.1016/j.mtla.2020.100694

Critical Role of Explicit Inclusion of Solvent and Electrode Potential in the Electrochemical Description of Nitrogen Reduction

Sheng-Jie Qian, Hao Cao, Jie-Wei Chen, Jun-Chi Chen, Yang-Gang Wang and Jun Li

ACS Catal., 2022, 12, 11530
DOI: 10.1021/acscatal.2c03186

2023 Roadmap on molecular modelling of electrochemical energy materials

Chao Zhang, Jun Cheng, Yiming Chen, Maria K Y Chan, Qiong Cai, Rodrigo P Carvalho, Cleber F N Marchiori, Daniel Brandell, C Moyses Araujo, Ming Chen, Xiangyu Ji, Guang Feng, Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne, Toshihiko Mandai, Tomooki Hosaka, Mirna Alhanash, Patrik Johansson, Yun-Ze Qiu, Hai Xiao, Michael Eikerling, Ryosuke Jinnouchi, Marko M Melander, Georg Kastlunger, Assil Bouzid, Alfredo Pasquarello, Seung-Jae Shin, Minho M Kim, Hyungjun Kim, Kathleen Schwarz and Ravishankar Sundararaman

J. Phys. Energy, 2023, 5, 041501
DOI: 10.1088/2515-7655/acfe9b

High-performance hydrogen evolution reaction catalysis achieved by small core-shell copper nanoparticles

Cheng Liu, Huilong Dong, Yujin Ji, Nopporn Rujisamphan and Youyong Li

Journal of Colloid and Interface Science, 2019, 551, 130
DOI: 10.1016/j.jcis.2019.05.020

Metal nitrides vs. metal carbides: a comparative analysis of catalysts for the hydrogen evolution reaction

Yuping Yang, Abdulrahman T. Ahmed, Pinank Patel, Hussein Riyadh Abdul Kareem Al-Hetty, T. Ramachandran, Aman Shankhyan, Vikasdeep Singh Mann, Deepak Gupta, Muthena Kariem and Marwa Akram Nafea

Braz. J. Chem. Eng., 2025
DOI: 10.1007/s43153-025-00552-5

Direct Detection of the Superoxide Anion as a Stable Intermediate in the Electroreduction of Oxygen in a Non‐Aqueous Electrolyte Containing Phenol as a Proton Source

Zhangquan Peng, Yuhui Chen, Peter G. Bruce and Ye Xu

Angewandte Chemie, 2015, 127, 8283
DOI: 10.1002/ange.201502039

Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics

Yufeng Huang, Robert J. Nielsen and William A. Goddard

J. Am. Chem. Soc., 2018, 140, 16773
DOI: 10.1021/jacs.8b10016

Adsorption and Diffusion of H Atoms on β-PtO2 Surface: The Role of Nuclear Quantum Effects

Yong Yang and Yoshiyuki Kawazoe

J. Phys. Chem. C, 2019, 123, 13804
DOI: 10.1021/acs.jpcc.9b04107

Selectivity between Oxygen and Chlorine Evolution in the Chlor-Alkali and Chlorate Processes

Rasmus K. B. Karlsson and Ann Cornell

Chem. Rev., 2016, 116, 2982
DOI: 10.1021/acs.chemrev.5b00389

Effects of Catalyst Phase on the Hydrogen Evolution Reaction of Water Splitting: Preparation of Phase-Pure Films of FeP, Fe2P, and Fe3P and Their Relative Catalytic Activities

Desmond E. Schipper, Zhenhuan Zhao, Hari Thirumalai, Andrew P. Leitner, Samantha L. Donaldson, Arvind Kumar, Fan Qin, Zhiming Wang, Lars C. Grabow, Jiming Bao and Kenton H. Whitmire

Chem. Mater., 2018, 30, 3588
DOI: 10.1021/acs.chemmater.8b01624

Green hydrogen generation in alkaline solution using electrodeposited Ni-Co-nano-graphene thin film cathode

Hassan H. Shaarawy, Hala S. Hussein, Adel Attia and Salwa I. Hawash

Environ Sci Pollut Res, 2024, 31, 28719
DOI: 10.1007/s11356-024-32948-0

A first-principles analysis of the charge transfer in magnesium corrosion

Tim Würger, Christian Feiler, Gregor B. Vonbun-Feldbauer, Mikhail L. Zheludkevich and Robert H. Meißner

Sci Rep, 2020, 10
DOI: 10.1038/s41598-020-71694-4

Gold as an efficient hydrogen isotope separation catalyst in proton exchange membrane water electrolysis

Xiaochong Xue, Mingjun Zhang, Fei Wei, Chaofei Liang, Jie Liang, Jinglin Li, Wenyu Cheng, Ke Deng and Wei Liu

International Journal of Hydrogen Energy, 2022, 47, 26842
DOI: 10.1016/j.ijhydene.2022.06.052

Calculations of Product Selectivity in Electrochemical CO2 Reduction

Javed Hussain, Hannes Jónsson and Egill Skúlason

ACS Catal., 2018, 8, 5240
DOI: 10.1021/acscatal.7b03308

Electrochemical Barriers Made Simple

Karen Chan and Jens K. Nørskov

J. Phys. Chem. Lett., 2015, 6, 2663
DOI: 10.1021/acs.jpclett.5b01043

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion

Sudarsan Surendralal, Mira Todorova, Michael W. Finnis and Jörg Neugebauer

Phys. Rev. Lett., 2018, 120
DOI: 10.1103/PhysRevLett.120.246801

The charged interface between Pt and water: First principles molecular dynamics simulations

Tamio Ikeshoji, Minoru Otani, Ikutaro Hamada, Osamu Sugino, Yoshitada Morikawa, Yasuharu Okamoto, Yumin Qian and Ichizo Yagi

AIP Advances, 2012, 2
DOI: 10.1063/1.4756035

Theoretical Analysis of Hydrogen Underpotential Deposition on Pt(111) Under Alkaline Conditions

Benjamin J.G. Rousseau, Xinyao Lu, Alexander V. Soudackov, Jin Suntivich, Hector Abruña and Sharon Hammes-Schiffer

J. Phys. Chem. C, 2024, 128, 12109
DOI: 10.1021/acs.jpcc.4c02854

Oxygen reduction reaction on Pt(1 1 1), Pt(2 2 1), and Ni/Au1Pt3(2 2 1) surfaces: Probing scaling relationships of reaction energetics and interfacial composition

Hao Wang, Wei An, Xiaoyang Liu and C. Heath Turner

Chemical Engineering Science, 2018, 184, 239
DOI: 10.1016/j.ces.2018.03.054

Simulation for memory effect of Fick’s first law

Koichi Aoki

J Chem Sci, 2009, 121, 601
DOI: 10.1007/s12039-009-0073-0

First-principles hydration free energies of oxygenated species at water–platinum interfaces

Ryosuke Jinnouchi, Ferenc Karsai, Carla Verdi and Georg Kresse

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0036097

Engineering 2D MoS2 for Enhanced Selectivity and Sensitivity of Selected Green House Gases (CO2, CH4 and N2O): An ab initio Study

Kibet Too Philemon, Kiprono Kiptiemoi Korir, Robinson J. Musembi and Francis W. Nyongesa

Materialia, 2023, 29, 101785
DOI: 10.1016/j.mtla.2023.101785

Surface-Mediated Solvent Decomposition in Li–Air Batteries: Impact of Peroxide and Superoxide Surface Terminations

Nitin Kumar, Maxwell D. Radin, Brandon C. Wood, Tadashi Ogitsu and Donald J. Siegel

J. Phys. Chem. C, 2015, 119, 9050
DOI: 10.1021/acs.jpcc.5b00256

Crystal orientation effects on the electrochemical conversion of CO2 to syngas over Cu-M (M = Ag, Ni, Zn, Cd, and Pd) bimetal catalysts

Bo Xiong, Yingju Yang, Jing Liu, Junyan Ding and Yuchen Yang

Applied Surface Science, 2021, 567, 150839
DOI: 10.1016/j.apsusc.2021.150839

A review on methane transformation to hydrogen and nanocarbon: Relevance of catalyst characteristics and experimental parameters on yield

U.P.M. Ashik, W.M.A. Wan Daud and Jun-ichiro Hayashi

Renewable and Sustainable Energy Reviews, 2017, 76, 743
DOI: 10.1016/j.rser.2017.03.088

Synergistic doping of Iron and selenium on nickel hydroxide nitrate nanoarrays-derived as an efficient electrocatalyst for overall water splitting

Huu Tuan Le, Hee-Joon Chun, Yong Jung Kwon, Min Ji Ham, Seok Ki Kim and Young Kyu Jeong

Applied Surface Science, 2024, 671, 160657
DOI: 10.1016/j.apsusc.2024.160657

From fundamentals and theories to heterostructured electrocatalyst design: An in-depth understanding of alkaline hydrogen evolution reaction

Mengmeng Lao, Peng Li, Yinzhu Jiang, Hongge Pan, Shi Xue Dou and Wenping Sun

Nano Energy, 2022, 98, 107231
DOI: 10.1016/j.nanoen.2022.107231

Single transition metal atom stabilized on double metal carbide MXenes for hydrogen evolution reaction: a density functional theory study

Di Jin, Pengfei Hou, Xiaochun Liu, Yumiao Tian, Yu Xie, Fei Du and Xing Meng

J. Phys. D: Appl. Phys., 2022, 55, 444002
DOI: 10.1088/1361-6463/ac8a5a

Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes

Sigrídur Gudmundsdóttir, Wenjie Tang, Graeme Henkelman, Hannes Jónsson and Egill Skúlason

The Journal of Chemical Physics, 2012, 137
DOI: 10.1063/1.4761893

Improving hydrogen evolution catalytic activity of 2D carbon allotrope biphenylene with B, N, P doping: Density functional theory investigations

Mukesh Singh, Alok Shukla and Brahmananda Chakraborty

International Journal of Hydrogen Energy, 2024, 52, 569
DOI: 10.1016/j.ijhydene.2023.08.359

Ferrocenyl Dithiophosphonate Ag(I) Complexes: Synthesis, Structures, Luminescence, and Electrocatalytic Water Splitting Tuned by Nuclearity and Ligands

Dilip Kumar Jangid, Saptarshi G. Dastider, Srayee Mandal, Pankaj Kumar, Priti Kumari, Krishna Kanta Haldar, Krishnakanta Mondal and Rajendra Singh Dhayal

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202402900

Metal–organic framework derived CoSe2 nanoparticles anchored on carbon fibers as bifunctional electrocatalysts for efficient overall water splitting

Chencheng Sun, Qiuchun Dong, Jun Yang, Ziyang Dai, Jianjian Lin, Peng Chen, Wei Huang and Xiaochen Dong

Nano Res., 2016, 9, 2234
DOI: 10.1007/s12274-016-1110-1

Simulation of surface processes

Hannes Jónsson

Proc. Natl. Acad. Sci. U.S.A., 2011, 108, 944
DOI: 10.1073/pnas.1006670108

Theoretical insights into the origin of promoter effect of alkali metals on Au-catalyzed nitrogen electroreduction

Lihui Ou and Huan Zhou

Chemical Physics Letters, 2022, 789, 139320
DOI: 10.1016/j.cplett.2021.139320

Electrified water treatment: fundamentals and roles of electrode materials

Kuichang Zuo, Sergi Garcia-Segura, Gabriel A. Cerrón-Calle, Feng-Yang Chen, Xiaoyin Tian, Xiaoxiong Wang, Xiaochuan Huang, Haotian Wang, Pedro J. J. Alvarez, Jun Lou, Menachem Elimelech and Qilin Li

Nat Rev Mater, 2023, 8, 472
DOI: 10.1038/s41578-023-00564-y

Two-dimensional π-conjugated metal–organic frameworks as highly efficient catalysts for CO2 electroreduction

Cong Wang, Jian Li, Xin Wang and Min Zhang

Applied Surface Science, 2025, 691, 162670
DOI: 10.1016/j.apsusc.2025.162670

Effects of lattice strain on noble metal (110) surface: Missing row reconstruction and adsorption properties

Yuzhou Hao and Xiaoliang Zhong

Applied Physics Letters, 2021, 119
DOI: 10.1063/5.0051408

Walnut shell-derived hierarchical porous carbon with high performances for electrocatalytic hydrogen evolution and symmetry supercapacitors

Hai-hai Fu, Long Chen, Haojie Gao, Xiaokun Yu, Juan Hou, Gang Wang, Feng Yu, Haoquan Li, Changchun Fan, Yu-lin Shi and Xuhong Guo

International Journal of Hydrogen Energy, 2020, 45, 443
DOI: 10.1016/j.ijhydene.2019.10.159

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction

Yao Sha, Ted H. Yu, Yi Liu, Boris V. Merinov and William A. Goddard

J. Phys. Chem. Lett., 2010, 1, 856
DOI: 10.1021/jz9003153

Electrochemical CO Reduction: A Property of the Electrochemical Interface

Alexander Bagger, Logi Arnarson, Martin H. Hansen, Eckhard Spohr and Jan Rossmeisl

J. Am. Chem. Soc., 2019, 141, 1506
DOI: 10.1021/jacs.8b08839

Quaternary Ammonium Cation Specific Adsorption on Platinum Electrodes: A Combined Experimental and Density Functional Theory Study

I. T. McCrum, M. A. Hickner and M. J. Janik

J. Electrochem. Soc., 2018, 165, F114
DOI: 10.1149/2.1351802jes

AUGUR, a flexible and efficient optimization algorithm for identification of optimal adsorption sites

Ioannis Kouroudis, Poonam, Neel Misciasci, Felix Mayr, Leon Müller, Zhaosu Gu and Alessio Gagliardi

npj Comput Mater, 2025, 11
DOI: 10.1038/s41524-025-01630-5

First-Principles Calculations of TiB MBene Monolayers for Hydrogen Evolution

Fuhua Li and Qing Tang

ACS Appl. Nano Mater., 2019, 2, 7220
DOI: 10.1021/acsanm.9b01718

First-principles computational electrochemistry: Achievements and challenges

Federico Calle-Vallejo and Marc T.M. Koper

Electrochimica Acta, 2012, 84, 3
DOI: 10.1016/j.electacta.2012.04.062

How are transition states modeled in heterogeneous electrocatalysis?

Nawras Abidi and Stephan N. Steinmann

Current Opinion in Electrochemistry, 2022, 33, 100940
DOI: 10.1016/j.coelec.2022.100940

Water at Interfaces

Olle Björneholm, Martin H. Hansen, Andrew Hodgson, Li-Min Liu, David T. Limmer, Angelos Michaelides, Philipp Pedevilla, Jan Rossmeisl, Huaze Shen, Gabriele Tocci, Eric Tyrode, Marie-Madeleine Walz, Josephina Werner and Hendrik Bluhm

Chem. Rev., 2016, 116, 7698
DOI: 10.1021/acs.chemrev.6b00045

Pairing of Transition Metal Dichalcogenides and Doped Graphene for Catalytically Dual Active Interfaces for the Hydrogen Evolution Reaction

Kyungju Nam, Hoje Chun, Jeemin Hwang, Kyung-Ah Min and Byungchan Han

ACS Sustainable Chem. Eng., 2020
DOI: 10.1021/acssuschemeng.0c02981

A Data-Driven Search of Two-Dimensional Covalent Organic Frameworks for Visible-Light-Driven Overall Water Splitting

Yangyang Wan, Jiaojiao Zhang, Dayong Wang, Pengting Sun, Lebin Shi, Shun Li, Jianming Zhang, Xiaohong Yan and Xiaojun Wu

J. Phys. Chem. Lett., 2023, 14, 7421
DOI: 10.1021/acs.jpclett.3c01956

Recent Progress on Computation‐Guided Catalyst Design for Highly Efficient Nitrogen Reduction Reaction

Tian‐Yi Dai, Tong‐Hui Wang, Zi Wen and Qing Jiang

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202400773

Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces

Jeffrey A. Herron, Yoshitada Morikawa and Manos Mavrikakis

Proc. Natl. Acad. Sci. U.S.A., 2016, 113
DOI: 10.1073/pnas.1604590113

Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study

Fan Yang, Liang Yang, Changzhi Ai, Pengcheng Xie, Shiwei Lin, Cai-Zhuang Wang and Xihong Lu

Nanomaterials, 2018, 8, 455
DOI: 10.3390/nano8070455

Zn, Fe Dual-Atom Sites Catalyst Constructed by Metal Vacancy Strategy for Oxygen Reduction Reaction and Zn-Air Battery

Mingfu Ye, Jieyue Wang, Linxiao Zhan, Mingyue Wang, Weijie Yan, Yawu Wang, Kang Yang, Huifang Liu, Yiwei Tan, Wenhai Wang, Chang Chen and Konglin Wu

ACS Appl. Energy Mater., 2024, 7, 3061
DOI: 10.1021/acsaem.3c02810

Intrinsic disorder of dangling OH-bonds in the first water layer on noble metal surfaces

Di Zhao, Feng Liu, Xiangmei Duan and Deyan Sun

Computational Materials Science, 2022, 201, 110863
DOI: 10.1016/j.commatsci.2021.110863

Electrosorption at metal surfaces from first principles

Nicolas G. Hörmann, Nicola Marzari and Karsten Reuter

npj Comput Mater, 2020, 6
DOI: 10.1038/s41524-020-00394-4

Hydrogen Oxidation and Evolution Reaction on Platinum in Alkaline Electrolyte: Fixed Reference vs Overpotential and the Effect of H2 Concentration

Adrian Heinritz, Tobias Binninger, Juan Herranz, Paramaconi Rodriguez and Thomas J. Schmidt

J. Electrochem. Soc., 2024, 171, 114511
DOI: 10.1149/1945-7111/ad8eff

Optimizing the Volmer Step by Single-Layer Nickel Hydroxide Nanosheets in Hydrogen Evolution Reaction of Platinum

Lei Wang, Chong Lin, Dekang Huang, Jianmei Chen, Lin Jiang, Mingkui Wang, Lifeng Chi, Lin Shi and Jian Jin

ACS Catal., 2015, 5, 3801
DOI: 10.1021/cs501835c

Modeling Single‐Atom Catalysis

Giovanni Di Liberto and Gianfranco Pacchioni

Advanced Materials, 2023, 35
DOI: 10.1002/adma.202307150

H2O2: From Sustainable Synthesis to Fenton Assisted Environmental Application of Wastewater Treatment

Peiyuan Li

IOP Conf. Ser.: Earth Environ. Sci., 2021, 804, 042064
DOI: 10.1088/1755-1315/804/4/042064

Tailoring photocatalytic water splitting activity of boron–thiophene polymer through pore size engineering

Preeti Bhauriyal and Thomas Heine

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0197992

Why efficient bifunctional hydrogen electrocatalysis requires a change in the reaction mechanism

Samad Razzaq and Kai S. Exner

iScience, 2024, 27, 108848
DOI: 10.1016/j.isci.2024.108848

Atomically precise MOF-Based electrocatalysts by design: Hydrogen evolution applications

Aneeqa Areeb Amjad, Maida Murtaza, Syed Shoaib Ahmad Shah, Iftikhar Ahmad, Hussain Alawadhi, Waqas Ali Shah and Amir Waseem

Fuel, 2025, 385, 134021
DOI: 10.1016/j.fuel.2024.134021

Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is It Difficult To Break the C–C Bond?

Evans A. Monyoncho, Stephan N. Steinmann, Carine Michel, Elena A. Baranova, Tom K. Woo and Philippe Sautet

ACS Catal., 2016, 6, 4894
DOI: 10.1021/acscatal.6b00289

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

Katrin Tonigold and Axel Groß

J Comput Chem, 2012, 33, 695
DOI: 10.1002/jcc.22900

Designing Superatomic (Li/Na/K)-Al-Sc Cluster Catalysts for Selective Electrochemical HER and NRR

Ritika Saroha, Shweta Choudhary, Rashmi Brahma and Swastika Banerjee

J. Phys. Chem. C, 2025, 129, 6562
DOI: 10.1021/acs.jpcc.4c08178

Charge Mediated Semiconducting-to-Metallic Phase Transition in Molybdenum Disulfide Monolayer and Hydrogen Evolution Reaction in New 1T′ Phase

Guoping Gao, Yan Jiao, Fengxian Ma, Yalong Jiao, Eric Waclawik and Aijun Du

J. Phys. Chem. C, 2015, 119, 13124
DOI: 10.1021/acs.jpcc.5b04658

Fermi Level Determination for Charged Systems via Recursive Density of States Integration

H. A. Tahini, X. Tan and S. C. Smith

J. Phys. Chem. Lett., 2018, 9, 4014
DOI: 10.1021/acs.jpclett.8b01631

Highly Active and Stable Hybrid Catalyst of Cobalt-Doped FeS2 Nanosheets–Carbon Nanotubes for Hydrogen Evolution Reaction

Di-Yan Wang, Ming Gong, Hung-Lung Chou, Chun-Jern Pan, Hsin-An Chen, Yingpeng Wu, Meng-Chang Lin, Mingyun Guan, Jiang Yang, Chun-Wei Chen, Yuh-Lin Wang, Bing-Joe Hwang, Chia-Chun Chen and Hongjie Dai

J. Am. Chem. Soc., 2015, 137, 1587
DOI: 10.1021/ja511572q

Electrochemical Hydrogen Oxidation on Pt(110): A Combined Direct Molecular Dynamics/Density Functional Theory Study

Juan A. Santana, Juan J. Mateo and Yasuyuki Ishikawa

J. Phys. Chem. C, 2010, 114, 4995
DOI: 10.1021/jp909834q

Computational screening of nonmetal dopants to active MoS2 basal-plane for hydrogen evolution reaction via structural descriptor

Xiaopei Xu, Zhipeng Peng, Haoxiang Xu and Daojian Cheng

Journal of Catalysis, 2022, 416, 47
DOI: 10.1016/j.jcat.2022.10.011

Band Structure Engineering of 2D Heterotriangulene Polymers by Incorporating Acetylenic Linkages for Photocatalytic Hydrogen Production

Tianchun Li and Yu Jing

J. Phys. Chem. C, 2022, 126, 17836
DOI: 10.1021/acs.jpcc.2c04807

Advances in Atomic Iron Catalysts for Oxygen Electrocatalysis

Qiuyue Lu, Zhenlu Wang and Jingqi Guan

Adv Funct Materials, 2025
DOI: 10.1002/adfm.202513188

New Insight into the Hydrogen Evolution Reaction under Buffered Near-Neutral pH Conditions: Enthalpy and Entropy of Activation

Tatsuya Shinagawa and Kazuhiro Takanabe

J. Phys. Chem. C, 2016, 120, 24187
DOI: 10.1021/acs.jpcc.6b07954

Ni(acac)2/Mo-MOF-derived difunctional MoNi@MoO2cocatalyst to enhance the photocatalytic H2evolution activity of g-C3N4

Jixiang Xu, Qingjie Ji, Xuemei Yan, Chao Wang and Lei Wang

Applied Catalysis B: Environment and Energy, 2020, 268, 118739
DOI: 10.1016/j.apcatb.2020.118739

Determining the Viability of Hydroxide-Mediated Bifunctional HER/HOR Mechanisms through Single-Crystal Voltammetry and Microkinetic Modeling

Luis Rebollar, Saad Intikhab, Joshua D. Snyder and Maureen H Tang

J. Electrochem. Soc., 2018, 165, J3209
DOI: 10.1149/2.0271815jes

Core–shell MoO3–MoS2 Nanowires for Hydrogen Evolution: A Functional Design for Electrocatalytic Materials

Zhebo Chen, Dustin Cummins, Benjamin N. Reinecke, Ezra Clark, Mahendra K. Sunkara and Thomas F. Jaramillo

Nano Lett., 2011, 11, 4168
DOI: 10.1021/nl2020476

Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single‐Atom Catalysts

Songbo Ye, Fangzhou Liu, Fangxin She, Jiaxiang Chen, Di Zhang, Akichika Kumatani, Hitoshi Shiku, Li Wei and Hao Li

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202425402

Unlocking the two electron ORR: Synergistic roles of MOFs and COFs in mechanistic insights and performance optimization

Hira Malik and Muhammad Arif Nadeem

Coordination Chemistry Reviews, 2025, 544, 216977
DOI: 10.1016/j.ccr.2025.216977

Insights into electrocatalytic hydrogen evolution reaction in acidic medium at in-situ dispersed Pt atoms on nanoporous gold films

Ruike Guo, Xiaoxing Xu, Yue Xia, Wei Huang, Zelin Li and Botao Teng

Journal of Catalysis, 2018, 368, 379
DOI: 10.1016/j.jcat.2018.10.026

Generalizable Descriptors of Highly Sensitive Detection of As(III) over Transition-Metal Single Atoms: A Combined Density Function Theory and Gradient Boosting Regression Approach

Zong-Yin Song, Zhi-Wei Gao, Yong-Yu Li, Wanchun Duan, Xiang-Yu Xiao, Yong-Huan Zhao, Yuan-Fan Yang, Cong-Cong Huang, Meng Yang, Shi-Hua Chen, Pei-Hua Li and Xing-Jiu Huang

Anal. Chem., 2023, 95, 3666
DOI: 10.1021/acs.analchem.2c04617

Theoretical Prediction of Enhanced Hydrogen Evolution Reaction Electrocatalysts Based on Tantalum Phosphide

Jun‐Chao Sun and Yong Wang

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202400785

Materials for solar fuels and chemicals

Joseph H. Montoya, Linsey C. Seitz, Pongkarn Chakthranont, Aleksandra Vojvodic, Thomas F. Jaramillo and Jens K. Nørskov

Nature Mater, 2017, 16, 70
DOI: 10.1038/nmat4778

Janus MoSi2P2As2 Decorated with Transition Metal Atoms as Efficient Bifunctional HER/OER and OER/ORR Electrocatalysts

Yazhao Yuan, Chunling Zhang, Xunzhe Zhang, Baonan Jia, Xinhui Zhang, Ge Wu, Jinbo Hao and Pengfei Lu

ACS Appl. Mater. Interfaces, 2025, 17, 12248
DOI: 10.1021/acsami.4c21412

Defect enhanced CoP/Reduced graphene oxide electrocatalytic hydrogen production with pt-like activity

Zequn Chen, Hongbo Wu, Jian Li, Yifeng Wang, Wei Guo, Chuanbao Cao and Zhuo Chen

Applied Catalysis B: Environmental, 2020, 265, 118576
DOI: 10.1016/j.apcatb.2019.118576

The Electrochemical Mechanisms of Solid–Electrolyte Interphase Formation in Lithium-Based Batteries

Martha A. Gialampouki, Javad Hashemi and Andrew A. Peterson

J. Phys. Chem. C, 2019, 123, 20084
DOI: 10.1021/acs.jpcc.9b03886

Mechanistic Switching by Hydronium Ion Activity for Hydrogen Evolution and Oxidation over Polycrystalline Platinum Disk and Platinum/Carbon Electrodes

Tatsuya Shinagawa, Angel T. Garcia‐Esparza and Kazuhiro Takanabe

ChemElectroChem, 2014, 1, 1497
DOI: 10.1002/celc.201402085

Predicting Selectivity for Ethane Dehydrogenation and Coke Formation Pathways over Model Pt–M Surface Alloys with ab Initio and Scaling Methods

Alec Hook and Fuat E. Celik

J. Phys. Chem. C, 2017, 121, 17882
DOI: 10.1021/acs.jpcc.7b03789

Theories for Electrolyte Effects in CO2 Electroreduction

Aoni Xu, Nitish Govindarajan, Georg Kastlunger, Sudarshan Vijay and Karen Chan

Acc. Chem. Res., 2022, 55, 495
DOI: 10.1021/acs.accounts.1c00679

Locating the rate-limiting step of hydrogen conversion on Sr2Fe1.5Mo0.5O6 (0 0 1) surface: Implications for efficient SOFC anode design

Zongying Han, Hui Dong, Yayun Wu and Yanru Yang

Applied Surface Science, 2022, 595, 153513
DOI: 10.1016/j.apsusc.2022.153513

Theory of Proton Discharge on Metal Electrodes: Electronically Adiabatic Model

Yan-Choi Lam, Alexander V. Soudackov, Zachary K. Goldsmith and Sharon Hammes-Schiffer

J. Phys. Chem. C, 2019, 123, 12335
DOI: 10.1021/acs.jpcc.9b02148

Competing HCOOH and CO Pathways in CO2 Electroreduction at Copper Electrodes: Calculations of Voltage-Dependent Activation Energy

Maxime Van den Bossche, Christoph Rose-Petruck and Hannes Jónsson

J. Phys. Chem. C, 2021, 125, 13802
DOI: 10.1021/acs.jpcc.1c01481

A Simple Molecular Design Strategy for Two-Dimensional Covalent Organic Framework Capable of Visible-Light-Driven Water Splitting

Yangyang Wan, Lei Wang, Hangxun Xu, Xiaojun Wu and Jinlong Yang

J. Am. Chem. Soc., 2020, 142, 4508
DOI: 10.1021/jacs.0c00564

Hydrogen Evolution Reaction Activity of Heterogeneous Materials: A Theoretical Model

Joakim Ekspong, Eduardo Gracia-Espino and Thomas Wågberg

J. Phys. Chem. C, 2020, 124, 20911
DOI: 10.1021/acs.jpcc.0c05243

Theoretical investigation of efficiency of [Co (PMe2NPh2)2]2+ structure as a possible hydrogen evolution catalyst

Masoumeh Molaei, Fatemeh Ahmadi and S Morteza Mousavi-Khoshdel

Mater. Res. Express, 2018, 5, 095502
DOI: 10.1088/2053-1591/aad57a

Parameter-Fitting-Free Continuum Modeling of Electric Double Layer in Aqueous Electrolyte

Masao Suzuki Shibata, Yu Morimoto, Iryna V. Zenyuk and Adam Z. Weber

J. Chem. Theory Comput., 2024, 20, 6184
DOI: 10.1021/acs.jctc.4c00408

Insight into the catalytic activity of MXenes for hydrogen evolution reaction

Xiaowan Bai, Chongyi Ling, Li Shi, Yixin Ouyang, Qiang Li and Jinlan Wang

Science Bulletin, 2018, 63, 1397
DOI: 10.1016/j.scib.2018.10.006

Direct Ice Splitting into H2 and O2 Enabled by High Ionic Conductivity

Bohan Deng, Guangqiang Yu, Wei Zhao, Zhuting Zhang, Xiaoyan Li, Kai Huang, Lifen Wang, Hailin Peng, Huajian Gao, Xibo Li and Hui Wu

J. Am. Chem. Soc., 2025, 147, 23519
DOI: 10.1021/jacs.5c01779

Modeling Heterogeneous Catalysis and Electrocatalysis

Shaama Mallikarjun Sharada and Joseph A. Gauthier

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202400507

Hydrogen Oxidation and Evolution Reaction Kinetics on Platinum: Acid vs Alkaline Electrolytes

Wenchao Sheng, Hubert A. Gasteiger and Yang Shao-Horn

J. Electrochem. Soc., 2010, 157, B1529
DOI: 10.1149/1.3483106

Core–Shell ZIF-8@ZIF-67-Derived CoP Nanoparticle-Embedded N-Doped Carbon Nanotube Hollow Polyhedron for Efficient Overall Water Splitting

Yuan Pan, Kaian Sun, Shoujie Liu, Xing Cao, Konglin Wu, Weng-Chon Cheong, Zheng Chen, Yu Wang, Yang Li, Yunqi Liu, Dingsheng Wang, Qing Peng, Chen Chen and Yadong Li

J. Am. Chem. Soc., 2018, 140, 2610
DOI: 10.1021/jacs.7b12420

Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt(111)

Elizabeth L. Zeitler, Mehmed Z. Ertem, James E. Pander, Yong Yan, Victor S. Batista and Andrew B. Bocarsly

J. Electrochem. Soc., 2015, 162, H938
DOI: 10.1149/2.0821514jes

Porous nickel telluride nanostructures as bifunctional electrocatalyst towards hydrogen and oxygen evolution reaction

Karthik S. Bhat, Harish C. Barshilia and H.S. Nagaraja

International Journal of Hydrogen Energy, 2017, 42, 24645
DOI: 10.1016/j.ijhydene.2017.08.098

Achieving smartphone-based colorimetric assay for Hg2+ with a bimetallic site strategy based on Hg2+-triggered oxidase-like catalytic activity of NSC/Co6Ni3S8 nanocomposite

Tingting Liu, Yuhao Li, JingJing Gu, Lei Zhang, Feiyue Qian, BinRong Li and Xuedong Wang

Analytica Chimica Acta, 2023, 1278, 341734
DOI: 10.1016/j.aca.2023.341734

Unraveling the Role of Orbital Interaction in the Electrochemical HER of the Trimetallic AgAuCu Nanobowl Catalyst

Rathindranath Biswas, Saptarshi Ghosh Dastider, Imtiaz Ahmed, Sourabh Barua, Krishnakanta Mondal and Krishna Kanta Haldar

J. Phys. Chem. Lett., 2023, 14, 3146
DOI: 10.1021/acs.jpclett.3c00011

Oxygen vacancy enabling CoO2 formation: A key boost for efficient electrocatalytic 5-hydroxymethylfurfural oxidation over CoO

Gang Jin, Tao Zhao, Yunzhen Jia, Dazhong Zhong, Jinping Li and Qiang Zhao

Journal of Energy Chemistry, 2026, 114, 377
DOI: 10.1016/j.jechem.2025.10.049

Triggering basal plane active sites of monolayer MoS2 for the hydrogen evolution reaction by phosphorus doping

Wenwu Shi, Shiyun Wu and Zhiguo Wang

J Nanopart Res, 2018, 20
DOI: 10.1007/s11051-018-4379-z

Structural‐Phase Catalytic Redox Reactions in Energy and Environmental Applications

Nasir Uddin, Huayang Zhang, Yaping Du, Guohua Jia, Shaobin Wang and Zongyou Yin

Advanced Materials, 2020, 32
DOI: 10.1002/adma.201905739

Molecular dynamics simulations of metal-electrolyte interfaces under potential control

Linnéa Andersson and Chao Zhang

Current Opinion in Electrochemistry, 2023, 42, 101407
DOI: 10.1016/j.coelec.2023.101407

Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation

Zhe Chen, Chunli Liu, Licheng Sun and Tao Wang

ACS Catal., 2022, 12, 8936
DOI: 10.1021/acscatal.2c02629

Effect of Ionomer on CO2 Reduction at Atomically Dispersed Ni─N─C Catalyst

Youngdon Ko, Hengquan Guo, Luigi Osmieri, Hanguang Zhang, Piotr Połczyński, Santosh Adhikari, Seung Geol Lee, Yu Seung Kim and Piotr Zelenay

Small, 2025
DOI: 10.1002/smll.202511445

Charge Transfer of Interfacial Catalysts for Hydrogen Energy

Fuzhan Song, Tong Zhang, Dexia Zhou, Pengfei Sun, Zhou Lu, Hongtao Bian, Jingshuang Dang, Hong Gao, Yuqin Qian, Wei Li, Nan Jiang, Haley Dummer, Jeremy G. Shaw, Shutang Chen, Gugang Chen, Yujie Sun and Yi Rao

ACS Materials Lett., 2022, 4, 967
DOI: 10.1021/acsmaterialslett.2c00143

An energy-efficient air-breathing cathode electrocoagulation approach for the treatment of arsenite in aquatic systems

Hubdar Ali Maitlo, Jechan Lee, Joo Yang Park, Jo-Chun Kim, Ki-Hyun Kim and Jung Hwan Kim

Journal of Industrial and Engineering Chemistry, 2019, 73, 205
DOI: 10.1016/j.jiec.2019.01.026

Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: A DFT study

Sehrish Sarfaraz, Muhammad Yar, Ahmed Lakhani, Nadeem S. Sheikh, Imene Bayach and Khurshid Ayub

Materials Science in Semiconductor Processing, 2023, 167, 107785
DOI: 10.1016/j.mssp.2023.107785

Impact of Pt(hkl) Electrode Surface Structure on the Electrical Double Layer Capacitance

Song Xue, Payal Chaudhary, Mohammad Reza Nouri, Elena Gubanova, Batyr Garlyyev, Vitaly Alexandrov and Aliaksandr S. Bandarenka

J. Am. Chem. Soc., 2024, 146, 3883
DOI: 10.1021/jacs.3c11403

Water-Mediated Heterogeneously Catalyzed Reactions

Gengnan Li, Bin Wang and Daniel E. Resasco

ACS Catal., 2020, 10, 1294
DOI: 10.1021/acscatal.9b04637

Hydrogen evolution and oxidation—a prototype for an electrocatalytic reaction

E. Santos, A. Lundin, K. Pötting, P. Quaino and W. Schmickler

J Solid State Electrochem, 2009, 13, 1101
DOI: 10.1007/s10008-008-0702-4

Enhanced effect of H2O monolayer on metal doped nitrogen-containing graphene for hydrogen evolution reactions

Xiaojing Liu and Xiangjian Shen

Chemical Engineering Journal, 2022, 431, 133283
DOI: 10.1016/j.cej.2021.133283

Water adlayers on noble metal surfaces: Insights from energy decomposition analysis

Paul Clabaut, Ruben Staub, Joachim Galiana, Elise Antonetti and Stephan N. Steinmann

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0013040

In-operando surface-sensitive probing of electrochemical reactions on nanoparticle electrocatalysts: Spectroscopic characterization of reaction intermediates and elementary steps of oxygen reduction reaction on Pt

Sean T. Dix and Suljo Linic

Journal of Catalysis, 2021, 396, 32
DOI: 10.1016/j.jcat.2021.02.009

Identification nonmetal doping induced S vacancy to active MoS2 for hydrogen evolution reaction via structural descriptor

Xiaopei Xu, Chaoran Chu, Zhiwei Hou, Zhipeng Peng, Juntao Wang, Xinyan Li, Xu Han, Haoxiang Xu and Daojian Cheng

International Journal of Hydrogen Energy, 2025, 158, 150348
DOI: 10.1016/j.ijhydene.2025.150348

Cathodic Using of ZrB2-αSiC and TiB2-αSiC for PEM Electrolysis and Water Electrolysis at Low Temperature

Kafoumba Bamba and Nahossé Ziao

AJAC, 2016, 07, 1
DOI: 10.4236/ajac.2016.71001

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction

Shenzhen Xu and Emily A. Carter

Chem. Rev., 2019, 119, 6631
DOI: 10.1021/acs.chemrev.8b00481

High Activity toward the Hydrogen Evolution Reaction on the Edges of MoS2-Supported Platinum Nanoclusters Using Cluster Expansion and Electrochemical Modeling

Timothy T. Yang, Teck Leong Tan and Wissam A. Saidi

Chem. Mater., 2020, 32, 1315
DOI: 10.1021/acs.chemmater.9b05244

Plasmon-enhanced light energy conversion using gold nanostructured oxide semiconductor photoelectrodes

Kosei Ueno, Tomoya Oshikiri, Kei Murakoshi, Haruo Inoue and Hiroaki Misawa

Pure and Applied Chemistry, 2015, 87, 547
DOI: 10.1515/pac-2014-1120

Comparative role of Ag and Ce doping on WO3 and GO modified nanostructures for bi-functional effective photocatalyst and electro catalyst

Saima Noor, Shamaila Sajjad, Sajjad Ahmed Khan Leghari, Zameela Yousaf and Salah M. El-Bahy

Journal of Physics and Chemistry of Solids, 2024, 193, 112183
DOI: 10.1016/j.jpcs.2024.112183

Interaction of Water Molecule with Au(111) and Au(110) Surfaces under the Influence of an External Electric Field

Ahmed Huzayyin, Jin Hyun Chang, Keryn Lian and Francis Dawson

J. Phys. Chem. C, 2014, 118, 3459
DOI: 10.1021/jp408001t

Designing multinary noble metal‐free catalyst for hydrogen evolution reaction

Wissam A. Saidi, Tarak Nandi and Timothy Yang

Electrochemical Science Adv, 2023, 3
DOI: 10.1002/elsa.202100224

Theory and experiments join forces to characterize the electrocatalytic interface

Stephan N. Steinmann, Zi-Yang Wei and Philippe Sautet

Proc. Natl. Acad. Sci. U.S.A., 2019, 116, 7611
DOI: 10.1073/pnas.1903412116

Using Brønsted-Evans-Polanyi relations to predict electrode potential-dependent activation energies

Sneha A. Akhade, Robert M. Nidzyn, Gholamreza Rostamikia and Michael J. Janik

Catalysis Today, 2018, 312, 82
DOI: 10.1016/j.cattod.2018.03.048

Hydrogen adsorption on palladium and palladium hydride at 1 bar

M. Johansson, E. Skúlason, G. Nielsen, S. Murphy, R.M. Nielsen and I. Chorkendorff

Surface Science, 2010, 604, 718
DOI: 10.1016/j.susc.2010.01.023

New scaling relationships for the oxygen evolution reaction on single atom catalysts

Ilaria Barlocco, Giovanni Di Liberto and Gianfranco Pacchioni

Catalysis Today, 2024, 427, 114409
DOI: 10.1016/j.cattod.2023.114409

Coupling Surface Coverage and Electrostatic Effects on the Interfacial Adlayer–Water Structure of Hydrogenated Single-Crystal Platinum Electrodes

Rasmus Kronberg and Kari Laasonen

J. Phys. Chem. C, 2020, 124, 13706
DOI: 10.1021/acs.jpcc.0c02323

Density-Functional Analysis of Hydrogen on Pt(111): Electric Field, Solvent, and Coverage Effects

Ikutaro Hamada and Yoshitada Morikawa

J. Phys. Chem. C, 2008, 112, 10889
DOI: 10.1021/jp8028787

Porous MoP2/MoS2 hierarchical nanowires for efficient hydrogen evolution reaction in full pH range

Pei Yu, Fengting Luo and Shijian Chen

Journal of Alloys and Compounds, 2024, 985, 174024
DOI: 10.1016/j.jallcom.2024.174024

The electric double layer at metal-water interfaces revisited based on a charge polarization scheme

Sung Sakong and Axel Groß

The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5040056

Harnessing the clean energy: Phosphorus-alkynyl covalent organic frameworks for photocatalytic hydrogen production

Cong Wang, Xin Wang, Kai Gong, Dong-Lai Han, Jing Song and Min Zhang

International Journal of Hydrogen Energy, 2024, 86, 293
DOI: 10.1016/j.ijhydene.2024.08.459

Hydrogen production from water electrolysis: role of catalysts

Shan Wang, Aolin Lu and Chuan-Jian Zhong

Nano Convergence, 2021, 8
DOI: 10.1186/s40580-021-00254-x

Fenton-like catalysis by MnO2 membrane reactor with oxygen vacancies for carbamazepine degradation

Yichuan Wang, Tianlin Zhou, Dezhi Chen, Zhi-Xia Zhang, Quanzhi Zhang, Xinchun Ye, Jianjun Wan and Jian-Ping Zou

Applied Catalysis B: Environment and Energy, 2024, 353, 124106
DOI: 10.1016/j.apcatb.2024.124106

Unraveling the Origin of the Repulsive Interaction between Hydrogen Adsorbates on Platinum Single-Crystal Electrodes

Jinwen Liu, Arthur Hagopian, Ian T. McCrum, Katharina Doblhoff-Dier and Marc T. M. Koper

J. Phys. Chem. C, 2024, 128, 15019
DOI: 10.1021/acs.jpcc.4c05193

Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe2 and WTe2 Based on Grand Canonical Potential Kinetics

Jie Song, Soonho Kwon, Md Delowar Hossain, Sheng Chen, Zhenyu Li and William A. Goddard

ACS Appl. Mater. Interfaces, 2021, 13, 55611
DOI: 10.1021/acsami.1c14234

On the pH dependence of electrochemical proton transfer barriers

Jan Rossmeisl, Karen Chan, Egill Skúlason, Mårten E. Björketun and Vladimir Tripkovic

Catalysis Today, 2016, 262, 36
DOI: 10.1016/j.cattod.2015.08.016

Identification of Active Edge Sites for Electrochemical H 2 Evolution from MoS 2 Nanocatalysts

Thomas F. Jaramillo, Kristina P. Jørgensen, Jacob Bonde, Jane H. Nielsen, Sebastian Horch and Ib Chorkendorff

Science, 2007, 317, 100
DOI: 10.1126/science.1141483

Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

Zachary Levell, Jiabo Le, Saerom Yu, Ruoyu Wang, Sudheesh Ethirajan, Rachita Rana, Ambarish Kulkarni, Joaquin Resasco, Deyu Lu, Jun Cheng and Yuanyue Liu

Chem. Rev., 2024, 124, 8620
DOI: 10.1021/acs.chemrev.3c00735

Synergistic catalytic mechanism of cyanide-bridged Ni-Fe bimetallic electrocatalyst for highly efficient urea oxidation

Zhanhong Zhao, He Zeng, Yi Zhou, Mingliang Yuan and Xinghua Chang

Applied Catalysis B: Environment and Energy, 2025, 375, 125414
DOI: 10.1016/j.apcatb.2025.125414

Nanocomposite of MoS2 on ordered mesoporous carbon nanospheres: A highly active catalyst for electrochemical hydrogen evolution

Xiaojun Bian, Jie Zhu, Lei Liao, Micheál D. Scanlon, Peiyu Ge, Chang Ji, Hubert H. Girault and Baohong Liu

Electrochemistry Communications, 2012, 22, 128
DOI: 10.1016/j.elecom.2012.06.009

Transition metal atoms anchored on nitrogen-doped α-arsenene as efficient electrocatalysts for nitrogen electroreduction reaction

Xin Liu, Chenyin Li, Fang Xu, Dandan Wu, Guohong Fan and Hong Xu

International Journal of Hydrogen Energy, 2022, 47, 29781
DOI: 10.1016/j.ijhydene.2022.06.305

Electrode Dynamics from First Principles

Minoru Otani, Ikutaro Hamada, Osamu Sugino, Yoshitada Morikawa, Yasuharu Okamoto and Tamio Ikeshoji

J. Phys. Soc. Jpn., 2008, 77, 024802
DOI: 10.1143/JPSJ.77.024802

Effect of hydrophobic cations on the oxygen reduction reaction on single‒crystal platinum electrodes

Tomoaki Kumeda, Hiroo Tajiri, Osami Sakata, Nagahiro Hoshi and Masashi Nakamura

Nat Commun, 2018, 9
DOI: 10.1038/s41467-018-06917-4

Hydrogen adsorption on doped MoS2 nanostructures

Mikko Hakala, Rasmus Kronberg and Kari Laasonen

Sci Rep, 2017, 7
DOI: 10.1038/s41598-017-15622-z

Unraveling the Role of Ligands in the Hydrogen Evolution Mechanism Catalyzed by [NiFe] Hydrogenases

Siyao Qiu, Luis Miguel Azofra, Douglas R. MacFarlane and Chenghua Sun

ACS Catal., 2016, 6, 5541
DOI: 10.1021/acscatal.6b01359

Design of Industrially Important Ir–W-Based Electrocatalysts for Alkaline Bifunctional Oxygen and Hydrogen Evolution Reactions

Imtiaz Ahmed, Saptarshi Ghosh Dastider, Rathindranath Biswas, Ayan Roy, Krishnakanta Mondal and Krishna Kanta Haldar

ACS Appl. Eng. Mater., 2024, 2, 2152
DOI: 10.1021/acsaenm.4c00330

Hydrogen Evolution Reaction Catalyzed by Transition-Metal Nitrides

Younes Abghoui and Egill Skúlason

J. Phys. Chem. C, 2017, 121, 24036
DOI: 10.1021/acs.jpcc.7b06811

Tuning the MoS2Edge-Site Activity for Hydrogen Evolution via Support Interactions

Charlie Tsai, Frank Abild-Pedersen and Jens K. Nørskov

Nano Lett., 2014, 14, 1381
DOI: 10.1021/nl404444k

Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution

Vaidish Sumaria, Dilip Krishnamurthy and Venkatasubramanian Viswanathan

ACS Catal., 2018, 8, 9034
DOI: 10.1021/acscatal.8b01432

How to Assess and Predict Electrical Double Layer Properties. Implications for Electrocatalysis

Christian M. Schott, Peter M. Schneider, Kun-Ting Song, Haiting Yu, Rainer Götz, Felix Haimerl, Elena Gubanova, Jian Zhou, Thorsten O. Schmidt, Qiwei Zhang, Vitaly Alexandrov and Aliaksandr S. Bandarenka

Chem. Rev., 2024, 124, 12391
DOI: 10.1021/acs.chemrev.3c00806

A Career in Catalysis: Jens Kehlet Nørskov

Andrew J. Medford, Poul Georg Moses, Karsten Wedel Jacobsen and Andrew A. Peterson

ACS Catal., 2022, 12, 9679
DOI: 10.1021/acscatal.2c02217

Perspective—New Perspectives from Classical Transition State Theory: The Hydrogen Evolution Reaction on Metal Electrodes

Kasun S. R. Dadallagei, Daniel L. Parr IV, Joshua R. Coduto, Andrew Lazicki, Sidney DeBie, Christian D. Haas and Johna Leddy

J. Electrochem. Soc., 2023, 170, 086508
DOI: 10.1149/1945-7111/acf246

First-principles study on the Cu-Au alloy monolayer supported on WC for hydrogen evolution

Qingfang Chang, Xilin Zhang and Zongxian Yang

Applied Surface Science, 2021, 565, 150568
DOI: 10.1016/j.apsusc.2021.150568

Designed Catalytic Protocol for Enhancing Hydrogen Evolution Reaction Performance of P, N-Co-Doped Graphene: The Correlation of Manipulating the Dopant Allocations and Heteroatomic Structure

Wei-Ting Chen, Dipak Dutta, Yu-Han Hung, Yu-Yu Sin, Shih-Ming He, Jeng-Kuei Chang and Ching-Yuan Su

J. Phys. Chem. C, 2020, 124, 25701
DOI: 10.1021/acs.jpcc.0c07467

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

J. Greeley, I. E. L. Stephens, A. S. Bondarenko, T. P. Johansson, H. A. Hansen, T. F. Jaramillo, J. Rossmeisl, I. Chorkendorff and J. K. Nørskov

Nature Chem, 2009, 1, 552
DOI: 10.1038/nchem.367

Superiority of the (100) Over the (111) Facets of the Nitrides for Hydrogen Evolution Reaction

Younes Abghoui

Top Catal, 2022, 65, 262
DOI: 10.1007/s11244-021-01474-5

Could one non-noble metal surface with non-noble substrate be a good hydrogen evolution catalyst: Performance of transition metal A monolayer on B substrate in theory frame

Si-Ming Chen, Guang-Qiang Yu, Bo-Ying Huang, Da Wang, Wen-Jin Yin and Xi-Bo Li

International Journal of Hydrogen Energy, 2022, 47, 36149
DOI: 10.1016/j.ijhydene.2022.08.197

Monolayer-Precision Synthesis of Molybdenum Sulfide Nanoparticles and Their Nanoscale Size Effects in the Hydrogen Evolution Reaction

Bora Seo, Gwan Yeong Jung, Young Jin Sa, Hu Young Jeong, Jae Yeong Cheon, Jeong Hyeon Lee, Ho Young Kim, Jin Chul Kim, Hyeon Suk Shin, Sang Kyu Kwak and Sang Hoon Joo

ACS Nano, 2015, 9, 3728
DOI: 10.1021/acsnano.5b00786

Potential-Dependent CO2 Electroreduction Pathways on Cu(111) Based on an Improved Electrode/Aqueous Interface Model: Determination of the Origin of the Overpotentials

Lihui Ou and Kexin Zhao

ACS Omega, 2019, 4, 17269
DOI: 10.1021/acsomega.9b01917

Sulfur vacancy MoS2 for electrocatalytic reduction of nitrate to ammonia with enhanced selectivity

Jiali Wang, Zijun Sun, Yaru Li, Lijun Guo, Yunfang Wang, Caimei Fan, Yawen Wang, Rui Li, Xiaochao Zhang, Feifei Li, Zhuobin Yu and Jianxin Liu

Journal of Alloys and Compounds, 2023, 955, 170199
DOI: 10.1016/j.jallcom.2023.170199

Demystifying Synergistic Multifunctional Electrocatalysis of N-Doped Graphene/WS2 Heterostructure with Single-Atom Catalysts for Water Splitting and Fuel Cells

Deepak Arumugam, Divyakaaviri Subramani, Akilesh Muralidharan and Shankar Ramasamy

ACS Appl. Mater. Interfaces, 2024, 16, 64916
DOI: 10.1021/acsami.4c16119

Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics

Assil Bouzid, Patrick Gono and Alfredo Pasquarello

Journal of Catalysis, 2019, 375, 135
DOI: 10.1016/j.jcat.2019.05.025

Equilibrium coverage of halides on metal electrodes

Florian Gossenberger, Tanglaw Roman and Axel Groß

Surface Science, 2015, 631, 17
DOI: 10.1016/j.susc.2014.01.021

Trends in oxygen reduction and methanol activation on transition metal chalcogenides

Georgios A. Tritsaris, Jens K. Nørskov and Jan Rossmeisl

Electrochimica Acta, 2011, 56, 9783
DOI: 10.1016/j.electacta.2011.08.045

Challenges in the modeling of elementary steps in electrocatalysis

Axel Groß

Current Opinion in Electrochemistry, 2023, 37, 101170
DOI: 10.1016/j.coelec.2022.101170

Microwave Phosphine‐Plasma‐Assisted Ultrafast Synthesis of Halogen‐Doped Ru/RuP2 with Surface Intermediate Adsorption Modulation for Efficient Alkaline Hydrogen Evolution Reaction

Zexing Wu, Qichang Li, Guangrui Xu, Wei Jin, Weiping Xiao, Zhenjiang Li, Tianyi Ma, Shouhua Feng and Lei Wang

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202311018

Underpotential deposition of hydrogen on Pt(111): a combined direct molecular dynamics/density functional theory study

Juan J. Mateo, Donald A. Tryk, Carlos R. Cabrera and Yasuyuki Ishikawa

Molecular Simulation, 2008, 34, 1065
DOI: 10.1080/08927020802178591

Theoretical understanding of electrocatalysis beyond thermodynamic analysis

Huan Li, Chenxi Guo, Jun Long, Xiaoyan Fu and Jianping Xiao

Chinese Journal of Catalysis, 2022, 43, 2746
DOI: 10.1016/S1872-2067(22)64090-7

Double-Stranded Water on Stepped Platinum Surfaces

Manuel J. Kolb, Rachael G. Farber, Jonathan Derouin, Cansin Badan, Federico Calle-Vallejo, Ludo B. F. Juurlink, Daniel R. Killelea and Marc T. M. Koper

Phys. Rev. Lett., 2016, 116
DOI: 10.1103/PhysRevLett.116.136101

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

Malte Nielsen, Mårten E. Björketun, Martin H. Hansen and Jan Rossmeisl

Surface Science, 2015, 631, 2
DOI: 10.1016/j.susc.2014.08.018

Force-Based Method to Determine the Potential Dependence in Electrochemical Barriers

Sudarshan Vijay, Georg Kastlunger, Joseph A. Gauthier, Anjli Patel and Karen Chan

J. Phys. Chem. Lett., 2022, 13, 5719
DOI: 10.1021/acs.jpclett.2c01367

Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Surfaces

T. Schiros, H. Ogasawara, L.-Å. Näslund, K. J. Andersson, J. Ren, Sh. Meng, G. S. Karlberg, M. Odelius, A. Nilsson and L. G. M. Pettersson

J. Phys. Chem. C, 2010, 114, 10240
DOI: 10.1021/jp101855v

Atomic structure of Ni-Nb-Y amorphous alloys and water-surface adsorption characteristics

Sean Grixti, Shwetank Yadav, Steven Thorpe and Chandra Veer Singh

Computational Materials Science, 2019, 169, 109095
DOI: 10.1016/j.commatsci.2019.109095

Three-dimensional porous structural MoP2 nanoparticles as a novel and superior catalyst for electrochemical hydrogen evolution

Tianli Wu, Mingyu Pi, Dingke Zhang and Shijian Chen

Journal of Power Sources, 2016, 328, 551
DOI: 10.1016/j.jpowsour.2016.08.050

Bio-assisted Synthesis of Au/Rh Nanostructure Electrocatalysts for Hydrogen Evolution and Methanol Oxidation Reactions: Composition Matters!

Rathindranath Biswas, Saptarshi Ghosh Dastider, Imtiaz Ahmed, Sayani Biswas, Krishnakanta Mondal and Krishna Kanta Haldar

Energy Fuels, 2023, 37, 13231
DOI: 10.1021/acs.energyfuels.3c01259

Machine Learning Force Fields in Electrochemistry: From Fundamentals to Applications

Ryosuke Jinnouchi and Saori Minami

ACS Nano, 2025, 19, 22600
DOI: 10.1021/acsnano.5c05553

Engineered 2D Transition Metal Dichalcogenides—A Vision of Viable Hydrogen Evolution Reaction Catalysis

Liangxu Lin, Peter Sherrell, Yuqing Liu, Wen Lei, Shaowei Zhang, Haijun Zhang, Gordon G. Wallace and Jun Chen

Advanced Energy Materials, 2020, 10
DOI: 10.1002/aenm.201903870

Ru-loaded pyrrolic-N-doped extensively graphitized porous carbon for high performance electrochemical hydrogen evolution

Cheol-Hwan Shin, Ted H. Yu, Ha-Young Lee, Byeong-June Lee, Soonho Kwon, William A. Goddard and Jong-Sung Yu

Applied Catalysis B: Environmental, 2023, 334, 122829
DOI: 10.1016/j.apcatb.2023.122829

Cobalt Nanoparticle-Modified π-Conjugated Mesoporous Polymers for Electrocatalysis

Sugandha Singh, Manas K. Ghorai and Kamal K. Kar

ACS Appl. Nano Mater., 2023, 6, 14011
DOI: 10.1021/acsanm.3c01849

Double-Layer Inhibition of Peroxydisulfate Reduction at Mercury Ultramicroelectrodes. A Quantitative Analysis of the Frumkin Effect Including Molecular Transport and Long-Range Electron Transfer

Andrew D. Pendergast and Henry S. White

J. Phys. Chem. C, 2023, 127, 11283
DOI: 10.1021/acs.jpcc.3c01822

Grand-Canonical First Principles-Based Calculations of Electrochemical Reactions

Ryosuke Jinnouchi

J. Electrochem. Soc., 2024, 171, 096502
DOI: 10.1149/1945-7111/ad7326

Electronic structure and d-band center control engineering over M-doped CoP (M = Ni, Mn, Fe) hollow polyhedron frames for boosting hydrogen production

Yuan Pan, Kaian Sun, Yan Lin, Xing Cao, Yuansheng Cheng, Shoujie Liu, Lingyou Zeng, Weng-Chon Cheong, Di Zhao, Konglin Wu, Zhi Liu, Yunqi Liu, Dingsheng Wang, Qing Peng, Chen Chen and Yadong Li

Nano Energy, 2019, 56, 411
DOI: 10.1016/j.nanoen.2018.11.034

Unraveling the potential of transition metals as single atom catalyst in Graphene/WS2 van der Waals heterostructure for enhanced HER performance – A first principles study

Deepak Arumugam, Mohanapriya Subramani, Divyakaaviri Subramani and Shankar Ramasamy

International Journal of Hydrogen Energy, 2024, 68, 545
DOI: 10.1016/j.ijhydene.2024.04.281

Density functional theory study of transition metal dual-atom anchored phthalocyanine as high-performance electrocatalysts for carbon dioxide reduction reaction

Zhenzhen Wang, Aling Ma, Zhiyi Liu, Zongpeng Ding, Yushan Pang, Guohong Fan and Hong Xu

Applied Surface Science, 2024, 669, 160532
DOI: 10.1016/j.apsusc.2024.160532

Microstructure engineering of Co-MOF derived MoS2CoS2/CoSO4 composite: Synergistic effects and ionic distribution optimization for efficient hydrogen evolution

Yingxuan Cao, Zhuoao Li, Pengbo Ding, Lixiu Guan, Zixiang Bai, Chenghao Yuan and Junguang Tao

Electrochimica Acta, 2025, 537, 146864
DOI: 10.1016/j.electacta.2025.146864

Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction

Joseph H. Montoya, Chuan Shi, Karen Chan and Jens K. Nørskov

J. Phys. Chem. Lett., 2015, 6, 2032
DOI: 10.1021/acs.jpclett.5b00722

Ionicity and hydrogen affinity of water layers on metals

Norman C Bartelt, Konrad Thürmer and Yi-Jun Xu

PNAS Nexus, 2022, 1
DOI: 10.1093/pnasnexus/pgac238

New evidence for the regulation of photogenerated electron transfer on surface potential energy controlled co-catalyst on TiO2 – The investigation of hydrogen production over selectively exposed Au facet on Au/TiO2

Entian Cui and Gongxuan Lu

International Journal of Hydrogen Energy, 2014, 39, 7672
DOI: 10.1016/j.ijhydene.2014.03.010

First-Principles Insights into Tungsten Semicarbide-Based Single-Atom Catalysts: Single-Atom Migration and Mechanisms in Oxygen Reduction

Xiangyu Zhu, Mingqi He, Xing Chen, Yanan Zhou, Chang Xu, Xingxing Li, Qiquan Luo and Jinlong Yang

J. Phys. Chem. Lett., 2024, 15, 2815
DOI: 10.1021/acs.jpclett.4c00398

The strain induced type-II band re-alignment of blue phosphorus-GeX (X = C/H/Se) heterostructures

Honglin Li, Yuting Cui, Haijun Luo and Wanjun Li

Eur. Phys. J. Appl. Phys., 2020, 89, 10103
DOI: 10.1051/epjap/2020190325

Reactivity of bimetallic nanostructured electrocatalysts for the hydrogen adsorption. An atomistic view

E. Schulte, E. Santos and P. Quaino

Surface Science, 2020, 697, 121605
DOI: 10.1016/j.susc.2020.121605

Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

Thomas Ludwig, Joseph A. Gauthier, Colin F. Dickens, Kristopher S. Brown, Stefan Ringe, Karen Chan and Jens K. Nørskov

J. Phys. Chem. C, 2020, 124, 24765
DOI: 10.1021/acs.jpcc.0c07004

Facile fabrication of Y type hexaferrite Sr2Ni2Fe12O22 supported carbon dots nanocomposite for enhanced water oxidation

Safyan Akram Khan

International Journal of Hydrogen Energy, 2025, 139, 268
DOI: 10.1016/j.ijhydene.2025.05.270

Quasi‐Emulsion Confined Synthesis of Edge‐Rich Ultrathin MoS2 Nanosheets/Graphene Hybrid for Enhanced Hydrogen Evolution

Xuying Yin, Ya Yan, Mao Miao, Ke Zhan, Pingwei Li, Junhe Yang, Bin Zhao and Bao Yu Xia

Chemistry A European J, 2018, 24, 556
DOI: 10.1002/chem.201703493

Two-Dimensional Boron Sheets as Metal-Free Catalysts for Hydrogen Evolution Reaction

Chuangwei Liu, Zhongxu Dai, Jie Zhang, Yonggang Jin, Dongsheng Li and Chenghua Sun

J. Phys. Chem. C, 2018, 122, 19051
DOI: 10.1021/acs.jpcc.8b05859

MXenes modified by single transition metal atom for hydrogen evolution reaction catalysts

Zhe Meng, Bikun Zhang, Qiong Peng, Yadong Yu, Jian Zhou and Zhimei Sun

Applied Surface Science, 2021, 562, 150151
DOI: 10.1016/j.apsusc.2021.150151

Reversal of chloride-induced Cu(001) subsurface buckling in the electrochemical environment: Anin situsurface x-ray diffraction and density functional theory study

Y. Gründer, D. Kaminski, F. Golks, K. Krug, J. Stettner, O. M. Magnussen, A. Franke, J. Stremme and E. Pehlke

Phys. Rev. B, 2010, 81
DOI: 10.1103/PhysRevB.81.174114

Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective

Florian Gossenberger, Tanglaw Roman and Axel Groß

Electrochimica Acta, 2016, 216, 152
DOI: 10.1016/j.electacta.2016.08.117

Toward a molecular-scale picture of water electrolysis: mechanistic insights, fundamental kinetics and electrocatalyst dynamic evolution

Man Chen, Yingju Yang, Yuandong Ding and Jing Liu

Coordination Chemistry Reviews, 2025, 536, 216651
DOI: 10.1016/j.ccr.2025.216651

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

Kendra Letchworth-Weaver and T. A. Arias

Phys. Rev. B, 2012, 86
DOI: 10.1103/PhysRevB.86.075140

Reconciling the Experimental and Computational Hydrogen Evolution Activities of Pt(111) through DFT-Based Constrained MD Simulations

Rasmus Kronberg and Kari Laasonen

ACS Catal., 2021, 11, 8062
DOI: 10.1021/acscatal.1c00538

Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes

Nico Holmberg and Kari Laasonen

J. Phys. Chem. C, 2015, 119, 16166
DOI: 10.1021/acs.jpcc.5b04739

In-situ carbonization approach for the binder-free Ir-dispersed ordered mesoporous carbon hydrogen evolution electrode

Yanghua He, Jinming Xu, Fanan Wang, Xiaochen Zhao, Guangzhao Yin, Qing Mao, Yanqiang Huang and Tao Zhang

Journal of Energy Chemistry, 2017, 26, 1140
DOI: 10.1016/j.jechem.2017.05.004

Platelet carbon nanofibers as support of Pt-CoO electrocatalyst for superior hydrogen evolution

Jie Gan, Zikun Huang, Wei Luo, Wenyao Chen, Yueqiang Cao, Gang Qian, Xinggui Zhou and Xuezhi Duan

Journal of Energy Chemistry, 2021, 52, 33
DOI: 10.1016/j.jechem.2020.04.036

A DFT study of hydrogen electroadsorption on the missing row Pt(1 1 0)-(1×2) surface

Tran Thi Thu Hanh and Nguyen Thi Thuy Hang

Computational Materials Science, 2017, 138, 295
DOI: 10.1016/j.commatsci.2017.06.044

Mechanical bending induced catalytic activity enhancement of monolayer 1 T’-MoS2 for hydrogen evolution reaction

Wenwu Shi, Zhiguo Wang and Yong Qing Fu

J Nanopart Res, 2017, 19
DOI: 10.1007/s11051-017-3996-2

Platinum–Nickel Nanowires with Improved Hydrogen Evolution Performance in Anion Exchange Membrane-Based Electrolysis

Shaun M. Alia, Mai-Anh Ha, Chilan Ngo, Grace C. Anderson, Shraboni Ghoshal and Svitlana Pylypenko

ACS Catal., 2020, 10, 9953
DOI: 10.1021/acscatal.0c01568

A systematic DFT study of hydrogen diffusion on transition metal surfaces

Lilja Kristinsdóttir and Egill Skúlason

Surface Science, 2012, 606, 1400
DOI: 10.1016/j.susc.2012.04.028

Interfacial Kinetics of HOR/MOR at the AEM/Pt Microelectrode Interface: Investigation of the Influence of CO32− on the Reaction Kinetics and the Mass Transport through Membrane

Iromie Gunasekara, Ian Kendrick and Sanjeev Mukerjee

J. Electrochem. Soc., 2019, 166, F889
DOI: 10.1149/2.0011913jes

Etching and Exfoliation Properties of Cr2AlC into Cr2CO2 and the Electrocatalytic Performances of 2D Cr2CO2 MXene

Yuwen Cheng, Lijuan Wang, Yue Li, Yan Song and Yumin Zhang

J. Phys. Chem. C, 2019, 123, 15629
DOI: 10.1021/acs.jpcc.9b03120

A Physical Model for Understanding the Activation of MoS2 Basal‐Plane Sulfur Atoms for the Hydrogen Evolution Reaction

Mingjie Liu, Mark S. Hybertsen and Qin Wu

Angew Chem Int Ed, 2020, 59, 14835
DOI: 10.1002/anie.202003091

Boosting photocatalytic hydrogen evolution via intrinsic electric fields in 2D Janus AlXY2 (X = Ga, In; Y = S, Se, Te) monolayers

Talha Zafer, Nabil Khossossi and Poulumi Dey

Applied Surface Science Advances, 2025, 30, 100851
DOI: 10.1016/j.apsadv.2025.100851

One‐Pot Synthesis of Tensile‐Strained PdRuCu Icosahedra toward Electrochemical Hydrogenation of Alkene

Kaili Zhu, Xudong Xu, Mengqiu Xu, Ping Deng, Wenbo Wu, Wei Ye, Zihui Weng, Yue Su, Huijie Wang, Fei Xiao, Zeping Fang and Peng Gao

ChemElectroChem, 2021, 8, 3855
DOI: 10.1002/celc.202100827

Standard hydrogen electrode and potential of zero charge in density functional calculations

Vladimir Tripkovic, Mårten E. Björketun, Egill Skúlason and Jan Rossmeisl

Phys. Rev. B, 2011, 84
DOI: 10.1103/PhysRevB.84.115452

The Nature of Hydrated Protons on Platinum Surfaces

Youngsoon Kim, Chanwoo Noh, YounJoon Jung and Heon Kang

Chemistry A European J, 2017, 23, 17566
DOI: 10.1002/chem.201703882

Modeling the electrified solid–liquid interface

Jan Rossmeisl, Egill Skúlason, Mårten E. Björketun, Vladimir Tripkovic and Jens K. Nørskov

Chemical Physics Letters, 2008, 466, 68
DOI: 10.1016/j.cplett.2008.10.024

Adsorbed Hydroxide Does Not Participate in the Volmer Step of Alkaline Hydrogen Electrocatalysis

Saad Intikhab, Joshua D. Snyder and Maureen H. Tang

ACS Catal., 2017, 7, 8314
DOI: 10.1021/acscatal.7b02787

Manipulation of Heteroatom Substitution on Nitrogen and Phosphorus Co-Doped Graphene as a High Active Catalyst for Hydrogen Evolution Reaction

Yu-Han Hung, Dipak Dutta, Chung-Jen Tseng, Jeng-Kuei Chang, Aninda J. Bhattacharyya and Ching-Yuan Su

J. Phys. Chem. C, 2019, 123, 22202
DOI: 10.1021/acs.jpcc.9b04607

Hybrid Double Atom Catalysts for Hydrogen Evolution Reaction: A Sweet Marriage of Metal and Nonmetal

Lihong Zhang, Xiangyu Guo, Shengli Zhang, Thomas Frauenheim and Shiping Huang

Advanced Energy Materials, 2024, 14
DOI: 10.1002/aenm.202302754

Deciphering the Capacitance of the Pt(111)/Water Interface: A Micro- to Mesoscopic Investigation by AIMD and Implicit Solvation

Lang Li, Karsten Reuter and Nicolas G. Hörmann

ACS Electrochem., 2025, 1, 186
DOI: 10.1021/acselectrochem.4c00062

A first-principle study of H adsorption and absorption under the influence of coverage

Linan Zhang, Lijie Qiao, Thomas Bligaard and Yanjing Su

Applied Surface Science, 2018, 457, 280
DOI: 10.1016/j.apsusc.2018.06.257

Recent progress in microwave-assisted preparations of 2D materials and catalysis applications

Jiayue Wang, Wei Wu, Hiroki Kondo, Tongxiang Fan and Han Zhou

Nanotechnology, 2022, 33, 342002
DOI: 10.1088/1361-6528/ac6c97

In-situ developed carbon spheres function as promising support for enhanced activity of cobalt oxide in oxygen evolution reaction

Mrinmoyee Basu

Journal of Colloid and Interface Science, 2018, 530, 264
DOI: 10.1016/j.jcis.2018.06.087

Benchmarking Semiempirical Methods To Compute Electrochemical Formal Potentials

Rebecca L. M. Gieseking, Mark A. Ratner and George C. Schatz

J. Phys. Chem. A, 2018, 122, 6809
DOI: 10.1021/acs.jpca.8b05143

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

Thomas Ludwig, Joseph A. Gauthier, Kristopher S. Brown, Stefan Ringe, Jens K. Nørskov and Karen Chan

J. Phys. Chem. C, 2019, 123, 5999
DOI: 10.1021/acs.jpcc.8b11571

Simple Approach for Reconciling Cyclic Voltammetry with Hydrogen Adsorption Energy for Hydrogen Evolution Exchange Current

Timothy T. Yang and Wissam A. Saidi

J. Phys. Chem. Lett., 2023, 14, 4164
DOI: 10.1021/acs.jpclett.3c00534

First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO2 Anatase Nanosheets

Joongoo Kang, Su-Huai Wei, Kai Zhu and Yong-Hyun Kim

J. Phys. Chem. C, 2011, 115, 4909
DOI: 10.1021/jp1090125

Template-Grown MoS2 Nanowires Catalyze the Hydrogen Evolution Reaction: Ultralow Kinetic Barriers with High Active Site Density

Chongyi Ling, Yixin Ouyang, Li Shi, Shijun Yuan, Qian Chen and Jinlan Wang

ACS Catal., 2017, 7, 5097
DOI: 10.1021/acscatal.7b01595

Advancing the Electrochemistry of the Hydrogen‐Evolution Reaction through Combining Experiment and Theory

Yao Zheng, Yan Jiao, Mietek Jaroniec and Shi Zhang Qiao

Angew Chem Int Ed, 2015, 54, 52
DOI: 10.1002/anie.201407031

Predicted superior hydrogen evolution activities of MoC via surface dopant

Guang-Qiang Yu, Wen-Jin Yin and Xi-Bo Li

International Journal of Hydrogen Energy, 2022, 47, 13664
DOI: 10.1016/j.ijhydene.2022.02.119

Role of intrinsic point defects on electrocatalytic activity of a metal-free two-dimensional Polyaramid for enhanced hydrogen evolution reaction

Archana Sharma and Brahmananda Chakraborty

International Journal of Hydrogen Energy, 2024, 85, 299
DOI: 10.1016/j.ijhydene.2024.08.255

Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

Miguel A. Caro, Olga Lopez-Acevedo and Tomi Laurila

J. Chem. Theory Comput., 2017, 13, 3432
DOI: 10.1021/acs.jctc.7b00314

Identifying “Optimal” Electrocatalysts: Impact of Operating Potential and Charge Transfer Model

Alex M. Román, Jessica Dudoff, Adam Baz and Adam Holewinski

ACS Catal., 2017, 7, 8641
DOI: 10.1021/acscatal.7b03235

Dispersion corrected RPBE studies of liquid water

Katrin Forster-Tonigold and Axel Groß

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4892400

Relation between Hydrogen Evolution and Hydrodesulfurization Catalysis

Manuel Šarić, Poul Georg Moses and Jan Rossmeisl

ChemCatChem, 2016, 8, 3334
DOI: 10.1002/cctc.201601014

Hydrogen Deposition on Pt(111) during Electrochemical Hydrogen Evolution from a First-Principles Multiadsorption-Site Study

Teck L. Tan, Lin-Lin Wang, Duane D. Johnson and Kewu Bai

J. Phys. Chem. C, 2013, 117, 22696
DOI: 10.1021/jp405760z

Distance synergy of single Ag atoms doped MoS2 for hydrogen evolution electrocatalysis

Xiaoping Gao, Yanan Zhou, Zhiwen Cheng, Yujia Tan, Tao Yuan and Zhemin Shen

Applied Surface Science, 2021, 547, 149113
DOI: 10.1016/j.apsusc.2021.149113

Advancement of Platinum (Pt)-Free (Non-Pt Precious Metals) and/or Metal-Free (Non-Precious-Metals) Electrocatalysts in Energy Applications: A Review and Perspectives

Mahesh Datt Bhatt and Jin Yong Lee

Energy Fuels, 2020, 34, 6634
DOI: 10.1021/acs.energyfuels.0c00953

Structure of water layers on hydrogen-covered Pt electrodes

Tanglaw Roman and Axel Groß

Catalysis Today, 2013, 202, 183
DOI: 10.1016/j.cattod.2012.06.001

Enhancing Alkaline Hydrogen Evolution Electrocatalysis through Hydrogen Spillover in a Ni3S2@Cu2S Heterostructure

Lijuan Xiang, Yuanhao Zhang, Nan Li, Yuhua Liu, Jing Guo, Bingxue Pang and Guoqing Huang

ACS Sustainable Chem. Eng., 2024, 12, 14879
DOI: 10.1021/acssuschemeng.4c06063

Halogen adsorption on crystallographic (111) planes of Pt, Pd, Cu and Au, and on Pd-monolayer catalyst surfaces: First-principles study

Igor A. Pašti and Slavko V. Mentus

Electrochimica Acta, 2010, 55, 1995
DOI: 10.1016/j.electacta.2009.11.021

Static and dynamic water structures at interfaces: A case study with focus on Pt(111)

Alexandra C. Dávila López, Thorben Eggert, Karsten Reuter and Nicolas G. Hörmann

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0067106

TiO2 as a Photocatalyst for Water Splitting—An Experimental and Theoretical Review

Håkon Eidsvåg, Said Bentouba, Ponniah Vajeeston, Shivatharsiny Yohi and Dhayalan Velauthapillai

Molecules, 2021, 26, 1687
DOI: 10.3390/molecules26061687

Electrodeposition-fabricated PtCu-alloy cathode catalysts for high-temperature proton exchange membrane fuel cells

Hyanjoo Park, Kyung Min Kim, Hoyoung Kim, Dong-Kwon Kim, Yong Sun Won and Soo-Kil Kim

Korean J. Chem. Eng., 2018, 35, 1547
DOI: 10.1007/s11814-018-0059-z

Self‐Assembly of Large‐Area 2D Polycrystalline Transition Metal Carbides for Hydrogen Electrocatalysis

Xining Zang, Wenshu Chen, Xiaolong Zou, J. Nathan Hohman, Lujie Yang, Buxuan Li, Minsong Wei, Chenhui Zhu, Jiaming Liang, Mohan Sanghadasa, Jiajun Gu and Liwei Lin

Advanced Materials, 2018, 30
DOI: 10.1002/adma.201805188

Hydrogen evolution on different facets of δ1- MoN and δ3-MoN: Considering the adsorbed oxygen and hydroxyl by Surface Pourbaix diagrams

Jia-Wei Liao, Xing Lu, Bo-Ying Huang, Guang-Qiang Yu and Xi-Bo Li

International Journal of Hydrogen Energy, 2021, 46, 9077
DOI: 10.1016/j.ijhydene.2020.12.220

Role of interlayer and interfacial electric field generated during simultaneous HER and OER over Li intercalated g−C3N4 for efficient photocatalytic activity

Brajesh Rajesh Bhagat and Alpa Dashora

Surfaces and Interfaces, 2023, 40, 103124
DOI: 10.1016/j.surfin.2023.103124

Der präexponentielle Faktor in der Elektrochemie

Zheng‐Da He, Yan‐Xia Chen, Elizabeth Santos and Wolfgang Schmickler

Angewandte Chemie, 2018, 130, 8076
DOI: 10.1002/ange.201800130

Modulating the Iron Microenvironment for a Cooperative Interplay Between Fe‐N‐C Single Atoms and Fe3C Nanoclusters on the Oxygen Reduction Reaction

Anthony Dessalle, Javier Quílez‐Bermejo, Jean Wilfried Hounfodji, Michael Badawi, Andrea Zitolo, Mélanie Emo, María T. Izquierdo, Feina Xu, Vanessa Fierro and Alain Celzard

Small, 2025, 21
DOI: 10.1002/smll.202409474

Coupling interface structure in NixS/Cu5FeS4 hybrid with enhanced electrocatalytic activity for alkaline hydrogen evolution reaction

Fei Yuan, Yang Liu, Ping Ma, Shuo Wang, Guangxue Yang, Jiaheng Qin, Yutong Luo, Shicheng Luo and Jiantai Ma.

Journal of Colloid and Interface Science, 2020, 578, 668
DOI: 10.1016/j.jcis.2020.05.094

Prevailing conjugated porous polymers for electrochemical energy storage and conversion: Lithium-ion batteries, supercapacitors and water-splitting

Boying Zhang, Wenbo Wang, Linan Liang, Zhice Xu, Xiaoyun Li and Shanlin Qiao

Coordination Chemistry Reviews, 2021, 436, 213782
DOI: 10.1016/j.ccr.2021.213782

Properties of metal–water interfaces studied from first principles

Sebastian Schnur and Axel Groß

New J. Phys., 2009, 11, 125003
DOI: 10.1088/1367-2630/11/12/125003

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt

Maxime Van den Bossche, Egill Skúlason, Christoph Rose-Petruck and Hannes Jónsson

J. Phys. Chem. C, 2019, 123, 4116
DOI: 10.1021/acs.jpcc.8b10046

Evaluation of tungsten carbide as the electrocatalyst support for platinum hydrogen evolution/oxidation catalysts

Ying Liu and William E. Mustain

International Journal of Hydrogen Energy, 2012, 37, 8929
DOI: 10.1016/j.ijhydene.2012.03.044

Design, Synthesis, Magnetic Properties, and Hydrogen Evolution Reaction of a Butterfly-like Heterometallic Trinuclear [CuII2MnII] Cluster

Chandan Sarkar, Aditi De, Subir Maji, Julia Kłak, Subrata Kundu and Manindranath Bera

Inorg. Chem., 2024, 63, 22792
DOI: 10.1021/acs.inorgchem.4c03723

Modeling Potential-Dependent Electrochemical Activation Barriers: Revisiting the Alkaline Hydrogen Evolution Reaction

Jiang Li, Joakim Halldin Stenlid, Thomas Ludwig, Philomena Schlexer Lamoureux and Frank Abild-Pedersen

J. Am. Chem. Soc., 2021, 143, 19341
DOI: 10.1021/jacs.1c07276

Enhanced hydrogen retention in Ni-filled carbon nanotubes at high temperatures

Utkir Uljayev, Farkhodjon Turaev, Abror Ulukmuradov, Kamoliddin Mekhmonov and Umedjon Khalilov

Chemical Physics Letters, 2025, 874-875, 142177
DOI: 10.1016/j.cplett.2025.142177

Phosphorus‐Alkynyl Functionalized Covalent Triazine/Heptazine‐Based Frameworks for High‐Performance Photocatalytic Hydrogen Peroxide Production

Cong Wang, Tian‐Yu Qiu, Ying‐Nan Zhao, Zhong‐Ling Lang, Yang‐Guang Li, Zhong‐Min Su and Hua‐Qiao Tan

Advanced Energy Materials, 2023, 13
DOI: 10.1002/aenm.202301634

Electrochemical specific adsorption of halides on Cu 111 , 100 , and 211 : A Density Functional Theory study

Ian T. McCrum, Sneha A. Akhade and Michael J. Janik

Electrochimica Acta, 2015, 173, 302
DOI: 10.1016/j.electacta.2015.05.036

Adsorption Energy in Oxygen Electrocatalysis

Junming Zhang, Hong Bin Yang, Daojin Zhou and Bin Liu

Chem. Rev., 2022, 122, 17028
DOI: 10.1021/acs.chemrev.1c01003

The Pre‐exponential Factor in Electrochemistry

Zheng‐Da He, Yan‐Xia Chen, Elizabeth Santos and Wolfgang Schmickler

Angew Chem Int Ed, 2018, 57, 7948
DOI: 10.1002/anie.201800130

Vanadium‐Stabilized MoB Nanoparticles Enable Hydrogen Evolution at Industry‐Relevant High Current Densities

Sang Bum Kim, Johan A. Yapo, Akira Yasuhara, Kunio Yubuta and Boniface P.T. Fokwa

Small, 2025, 21
DOI: 10.1002/smll.202412693

Toward Realistic Models of the Electrocatalytic Oxygen Evolution Reaction

Travis E. Jones, Detre Teschner and Simone Piccinin

Chem. Rev., 2024, 124, 9136
DOI: 10.1021/acs.chemrev.4c00171

Influence of antisite defects on two-dimensional polymeric material for improved hydrogen evolution reaction

Archana Sharma and Brahmananda Chakraborty

International Journal of Hydrogen Energy, 2024, 51, 1306
DOI: 10.1016/j.ijhydene.2023.11.079

Recent Advances in Corrosion Science Applicable To Disposal of High-Level Nuclear Waste

Gerald S. Frankel, John D. Vienna, Jie Lian, Xiaolei Guo, Stephane Gin, Seong H. Kim, Jincheng Du, Joseph V. Ryan, Jianwei Wang, Wolfgang Windl, Christopher D. Taylor and John R. Scully

Chem. Rev., 2021, 121, 12327
DOI: 10.1021/acs.chemrev.0c00990

Solar-driven water splitting: Theoretical insights into M2Te5 (M=Al, In) monolayer photocatalysts

M. Soleimani, F. Shojaei and M. Pourfath

International Journal of Hydrogen Energy, 2024, 79, 666
DOI: 10.1016/j.ijhydene.2024.06.345

First-principles investigation of electrified monolayered MoS2/water interface

Fabien Mortier, Di Zhao, Minoru Otani, Samuel Bernard, Yun Wang and Assil Bouzid

Surface Science, 2026, 764, 122870
DOI: 10.1016/j.susc.2025.122870

Computational screening of Group VⅢ@C5N4 single-atom electrocatalysts for overall water splitting

Cuimei Li, Dong Cao, Dandan Guo and Chun-Ran Chang

Molecular Catalysis, 2024, 569, 114619
DOI: 10.1016/j.mcat.2024.114619

Dithiophosphonate Anchored Heterometallic (Ag(I)/Fe(II)) Molecular Catalysts for Electrochemical Hydrogen Evolution Reaction

Dilip Kumar Jangid, Saptarshi G. Dastider, Rathindranath Biswas, Samreet Khirid, Sangeeta Meena, Pankaj Kumar, Subash C. Sahoo, Ved Prakash Verma, Ravindra D. Makde, Ashwani Kumar, Ravindra Jangir, Krishnakanta Mondal, Krishna Kanta Haldar and Rajendra S. Dhayal

Inorg. Chem., 2022, 61, 13342
DOI: 10.1021/acs.inorgchem.2c01281

Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects

Zachary K. Goldsmith, Yan Choi Lam, Alexander V. Soudackov and Sharon Hammes-Schiffer

J. Am. Chem. Soc., 2019, 141, 1084
DOI: 10.1021/jacs.8b11826

Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction

Fang Sun, Qing Tang and De-en Jiang

ACS Catal., 2022, 12, 8404
DOI: 10.1021/acscatal.2c02081

Transition metal phosphides as cardinal electrocatalytic materials for alkaline hydrogen production

S.K. Tarik Aziz, Sabiha Sultana, Ashwani Kumar, Sk. Riyajuddin, Manodip Pal and Arnab Dutta

Cell Reports Physical Science, 2023, 4, 101747
DOI: 10.1016/j.xcrp.2023.101747

The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study

Zhaoju Gao, Zhijing Huang, Wenya Zhang, Jose Manuel Perez-Aguilar, Zonglin Gu and Yusong Tu

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05486-8

Unraveling the controversy over a catalytic reaction mechanism using a new theoretical methodology: One probe and non-equilibrium surface Green's function

Chi Ho Lee, Eun Bi Nam, Maeng-Eun Lee and Sang Uck Lee

Nano Energy, 2019, 63, 103863
DOI: 10.1016/j.nanoen.2019.103863

Binder-free P-doped Ni-Se nanostructure electrode toward highly active and stable hydrogen production in wide pH range and seawater

Meysam Maleki, Alireza Sabour Rouhaghdam, Ghasem Barati Darband, Dabin Han, Morteza Chehelamirani and Sangaraju Shanmugam

Journal of Electroanalytical Chemistry, 2022, 916, 116379
DOI: 10.1016/j.jelechem.2022.116379

Computational Screening of Electrocatalytic Materials for Hydrogen Evolution: Platinum Monolayer on Transitional Metals

Xi-Bo Li, Tengfei Cao, Feipeng Zheng and Xiaobo Chen

J. Phys. Chem. C, 2019, 123, 495
DOI: 10.1021/acs.jpcc.8b09301

Electronic structure engineering of nickel single-atom catalyst by phosphorous for efficient electrocatalytic CO2 reduction reaction in a proton-rich microenvironment

Mengstu Etay Ashebir, Palani Sabhapathy, Osama Nasr, Varad Modak, Omran Moradlou, Amr Sabbah, Chih-Yang Huang, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang, Ying-Li Hu, Chen-Hsiung Hung, Li-Chyong Chen and Kuei-Hsien Chen

Chemical Engineering Journal, 2025, 509, 161319
DOI: 10.1016/j.cej.2025.161319

Creating Multiple Parallel Internal Phase Junctions on ZnS Nanoparticles as Highly Active Catalytic Sites

Wei Liu, Enna Ha, Luyang Wang, Liangsheng Hu, Lawrence Yoon Suk Lee and Kwok‐Yin Wong

Adv Materials Inter, 2018, 5
DOI: 10.1002/admi.201800611

Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution

Rasmus K.B. Karlsson, Heine A. Hansen, Thomas Bligaard, Ann Cornell and Lars G.M. Pettersson

Electrochimica Acta, 2014, 146, 733
DOI: 10.1016/j.electacta.2014.09.056

Development of Cu3N electrocatalyst for hydrogen evolution reaction in alkaline medium

Aparna Sajeev, Aleena Mary Paul, Ravi Nivetha, Kannan Gothandapani, Tamil Selvi Gopal, George Jacob, Muthumareeswaran Muthuramamoorty, Saravanan Pandiaraj, Abdullah Alodhayb, Soo Young Kim, Quyet Van Le, Pau Loke Show, Soon Kwan Jeong and Andrews Nirmala Grace

Sci Rep, 2022, 12
DOI: 10.1038/s41598-022-05953-x

Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium

Tian Sheng, Wen-Feng Lin, Christopher Hardacre and P. Hu

J. Phys. Chem. C, 2014, 118, 5762
DOI: 10.1021/jp407978h

Electronic properties of the PtxMe1−x/Pt(111) (Me=Au, Bi, In, Pb, Pd, Sn and Cu) surface alloys: DFT study

I. Pašti and S. Mentus

Materials Chemistry and Physics, 2009, 116, 94
DOI: 10.1016/j.matchemphys.2009.02.053

pH Effects on Hydrogen Evolution and Oxidation over Pt(111): Insights from First-Principles

Philomena Schlexer Lamoureux, Aayush R. Singh and Karen Chan

ACS Catal., 2019, 9, 6194
DOI: 10.1021/acscatal.9b00268

Plasma Treatment Induced Oxygen Vacancies and N Doping in the BiVO4 Photoanode toward Improved Charge Transfer and Facilitated Water Oxidation

Anchen Wang, Yaru Chen, Xuefeng Liu, Ru Li, Ziyi Zhang, Fuyang Zhang, Dapeng Cao, Zhiqiang Gao and Baoxiu Mi

ACS Appl. Mater. Interfaces, 2025, 17, 12064
DOI: 10.1021/acsami.4c19768

MoS2 nanosheet/MoS2 flake homostructures for efficient electrocatalytic hydrogen evolution

Lei Yang, Jiajia Zhang, Chao Feng, Guomei Xu, Chenggen Xie, Xueqin Yuan and Bin Xiang

Mater. Res. Express, 2019, 6, 085005
DOI: 10.1088/2053-1591/ab1b80

Numerical Deconvolution of Surface Interrogation Scanning Electrochemical Microscopy Experiments on Platinum During Hydrogen Evolution

Dylan T. Jantz, Tess E. Seuferling and Kevin C. Leonard

ChemElectroChem, 2020, 7, 4863
DOI: 10.1002/celc.202001082

Electrochemical Hydrogenation Using Membrane Reactors

I. A. Stenina and A. B. Yaroslavtsev

Membr. Membr. Technol., 2025, 7, 1
DOI: 10.1134/S2517751625600451

Modelling single atom catalysts for water splitting and fuel cells: A tutorial review

Sergio Tosoni, Giovanni Di Liberto, Ivana Matanovic and Gianfranco Pacchioni

Journal of Power Sources, 2023, 556, 232492
DOI: 10.1016/j.jpowsour.2022.232492

Grand Canonical Quantum Mechanics with Applications to Mechanisms and Rates for Electrocatalysis

William A. Goddard and Jie Song

Top Catal, 2023, 66, 1171
DOI: 10.1007/s11244-023-01794-8

Surface treated nickel phosphide nanosheet with oxygen as highly efficient bifunctional electrocatalysts for overall water splitting

Aijian Huang, Khang Ngoc Dinh, Xiaoli Sun, Qingyu Yan and Zhiguo Wang

Applied Surface Science, 2019, 496, 143741
DOI: 10.1016/j.apsusc.2019.143741

Fe‐Rich Medium‐Entropy Core‐Shell Electrocatalyst for Hydrogen Evolution Reaction Under Large Current Density

Yuxuan Shao, Junjie Ni, Jie Yin, Xinqing Liu, Shuai Guo, Yue Xu, Bo Song, Yulai Song, Xinxin Li, Laima Luo and Chenghua Sun

Small, 2025, 21
DOI: 10.1002/smll.202407061

Adsorption grand potential of OH on metal oxide surfaces

Claudia Islas-Vargas, Alfredo Guevara-García and Marcelo Galván

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06170-1

Palladium Nanoparticle–Graphitic Carbon Nitride Porous Synergistic Catalyst for Hydrogen Evolution/Oxidation Reactions over a Broad Range of pH and Correlation of Its Catalytic Activity with Measured Hydrogen Binding Energy

Tanmay Bhowmik, Manas Kumar Kundu and Sudip Barman

ACS Catal., 2016, 6, 1929
DOI: 10.1021/acscatal.5b02485

Probing nuclear quantum effects in electrocatalysis via a machine-learning enhanced grand canonical constant potential approach

Menglin Sun, Bin Jin, Xiaolong Yang and Shenzhen Xu

Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-58871-7

ZIF-derived Co nanoparticle/N-doped CNTs composites embedded in N-doped carbon substrate as efficient electrocatalyst for hydrogen and oxygen evolution

Hongjie Li, Yi He, Teng He, Siming Yan, Xiaoyu Ma and Jingyu Chen

J Mater Sci: Mater Electron, 2019, 30, 21388
DOI: 10.1007/s10854-019-02516-1

Ab initio theory of the nonequilibrium adsorption energy

Juho Lee, Hyeonwoo Yeo, Ryong-Gyu Lee and Yong-Hoon Kim

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01242-5

Ruthenium Triazine Composite: A Good Match for Increasing Hydrogen Evolution Activity through Contact Electrification

Qiangjian Ju, Ruguang Ma, Yu Pei, Beibei Guo, Zichuang Li, Qian Liu, Tiju Thomas, Minghui Yang, Graham J. Hutchings and Jiacheng Wang

Advanced Energy Materials, 2020, 10
DOI: 10.1002/aenm.202000067

Fabrication and electrochemical kinetics studies of reduced carbon quantum dots- supported palladium nanoparticles as bifunctional catalysts in methanol oxidation and hydrogen evolution reactions

Hakimeh Javan, Elnaz Asghari and Habib Ashassi-Sorkhabi

Synthetic Metals, 2019, 254, 153
DOI: 10.1016/j.synthmet.2019.06.006

Electrochemical hydrogen evolution on Pt-based catalysts from a theoretical perspective

Ke-Xiang Zhang and Zhi-Pan Liu

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0142540

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

Joseph A. Gauthier, Colin F. Dickens, Hendrik H. Heenen, Sudarshan Vijay, Stefan Ringe and Karen Chan

J. Chem. Theory Comput., 2019, 15, 6895
DOI: 10.1021/acs.jctc.9b00717

How the Nature of the Alkali Metal Cations Influences the Double-Layer Capacitance of Cu, Au, and Pt Single-Crystal Electrodes

Song Xue, Batyr Garlyyev, Andrea Auer, Julia Kunze-Liebhäuser and Aliaksandr S. Bandarenka

J. Phys. Chem. C, 2020, 124, 12442
DOI: 10.1021/acs.jpcc.0c01715

Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction

Mihir Ranjan Sahoo, Avijeet Ray, Rajeev Ahuja and Nirpendra Singh

International Journal of Hydrogen Energy, 2023, 48, 10545
DOI: 10.1016/j.ijhydene.2022.11.298

Simplification of solvation shell with water clusters in the simulation of electrochemical nitrogen reduction reaction

Han-Xuan Liu, Zheng-Qing Huang, Xin Gao, Guidong Yang and Chun-Ran Chang

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0230137

Hydrogen Evolution Reaction Electrocatalysts Based on Electrolytic and Chemical-Catalytic Alloys of Rhenium and Nickel

V. V. Kuznetsov, Yu. D. Gamburg, V. M. Krutskikh, V. V. Zhulikov, E. A. Filatova, A. L. Trigub and O. A. Belyakova

Russ J Electrochem, 2020, 56, 821
DOI: 10.1134/S1023193520100079

Engineering delocalized electron and spin states via Fe/O dual-doping in CoP Nanorod arrays for high-efficiency oxygen evolution reaction

Yuanfeng Gao, Aimin Yu, Chenghua Sun, Dongsheng Li, Cunman Zhang and Hong Lv

Chemical Engineering Journal, 2025, 522, 167287
DOI: 10.1016/j.cej.2025.167287

Highly Dispersed Pt Clusters on F-Doped Tin(IV) Oxide Aerogel Matrix: An Ultra-Robust Hybrid Catalyst for Enhanced Hydrogen Evolution

Taehee Kim, Sanjib Baran Roy, Sunil Moon, SangHyuk Yoo, Haryeong Choi, Vinayak G. Parale, Younghun Kim, Jihun Lee, Seong Chan Jun, Keonwook Kang, Seung-Hyun Chun, Kazuyoshi Kanamori and Hyung-Ho Park

ACS Nano, 2022, 16, 1625
DOI: 10.1021/acsnano.1c10504

Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics

Jia-Bo Le, Ao Chen, Lang Li, Jing-Fang Xiong, Jinggang Lan, Yun-Pei Liu, Marcella Iannuzzi and Jun Cheng

JACS Au, 2021, 1, 569
DOI: 10.1021/jacsau.1c00108

Triggering Catalytic Active Sites for Hydrogen Evolution Reaction by Intrinsic Defects in Janus Monolayer MoSSe

Wenwu Shi, Guoqing Li and Zhiguo Wang

J. Phys. Chem. C, 2019, 123, 12261
DOI: 10.1021/acs.jpcc.9b01485

The impact of surface composition on Tafel kinetics leading to enhanced electrochemical insertion of hydrogen in palladium

Olga Dmitriyeva, Steven C. Hamm, David L. Knies, Richard Cantwell and Matt McConnell

Applied Surface Science, 2018, 440, 224
DOI: 10.1016/j.apsusc.2018.01.129

Probing water-electrified electrode interfaces: Insights from Au and Pd

Graciele M. Arvelos, Marivi Fernández-Serra, Alexandre R. Rocha and Luana S. Pedroza

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0246995

Hydrogen evolution on non-metal oxide catalysts

Stephen Rhatigan, Marie-Clara Michel and Michael Nolan

J. Phys. Energy, 2020, 2, 042002
DOI: 10.1088/2515-7655/aba3bc

Advances in electrocatalytic ammonia synthesis under mild conditions

Guoyi Duan, Yongmei Chen, Yang Tang, Khaled A.M. Gasem, Pingyu Wan, Dong Ding and Maohong Fan

Progress in Energy and Combustion Science, 2020, 81, 100860
DOI: 10.1016/j.pecs.2020.100860

Annexation of Nickel Vanadate (Ni3V2O8) Nanocubes on Nanofibers: An Excellent Electrocatalyst for Water Oxidation

Selvasundarasekar Sam Sankar, Kannimuthu Karthick, Kumaravel Sangeetha, Rajinder S. Gill and Subrata Kundu

ACS Sustainable Chem. Eng., 2020, 8, 4572
DOI: 10.1021/acssuschemeng.0c00352

Electrodeposition-fabricated catalysts for polymer electrolyte water electrolysis

Hoyoung Kim, Hyanjoo Park, Hotae Bang and Soo-Kil Kim

Korean J. Chem. Eng., 2020, 37, 1275
DOI: 10.1007/s11814-020-0626-y

2D Novel o-B2N2 supported single-atom catalysts: Multifunctional activity in Hydrogen/Oxygen electrocatalysis

Chunling Zhang, Xunzhe Zhang, Baonan Jia, Xinhui Zhang, Ge Wu, Jinbo Hao and Pengfei Lu

Applied Surface Science, 2025, 702, 163335
DOI: 10.1016/j.apsusc.2025.163335

Ion docking drives HER carbon-based electrocatalyst performance

Javier Quílez-Bermejo, Romain Dupuis, Rafael Canevesi, Katerina Ioannidou, Alain Celzard, Roland Pellenq and Vanessa Fierro

Carbon, 2025, 241, 120383
DOI: 10.1016/j.carbon.2025.120383

Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance

Yasunobu Ando, Yoshihiro Gohda and Shinji Tsuneyuki

Chemical Physics Letters, 2013, 556, 9
DOI: 10.1016/j.cplett.2012.11.062

2D Cobalt Chalcogenide Heteronanostructures Enable Efficient Alkaline Hydrogen Evolution Reaction

Changchun Sun, Chao Wang, Haijiao Xie, Guangting Han, Yuanming Zhang and Haiguang Zhao

Small, 2023, 19
DOI: 10.1002/smll.202302056

Electrochemical Hydrogen Oxidation on Pt(100): a Combined Direct Molecular Dynamics/Density Functional Theory Study

Juan A. Santana, José J. Saavedra-Arias and Yasuyuki Ishikawa

Electrocatalysis, 2015, 6, 534
DOI: 10.1007/s12678-015-0272-z

The effects of polymorphism and lithium intercalation on the hydrogen evolution reaction for the basal planes of MoS2

Rhys J. Bunting and Nuala M. Caffrey

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0160420

Electrocatalytic Hydrogen Evolution under Densely Buffered Neutral pH Conditions

Tatsuya Shinagawa and Kazuhiro Takanabe

J. Phys. Chem. C, 2015, 119, 20453
DOI: 10.1021/acs.jpcc.5b05295

Three-Dimensional Fully Conjugated Covalent Organic Frameworks for Efficient Photocatalytic Water Splitting

Yangyang Wan, Pengting Sun, Lebin Shi, Xiaohong Yan and Xu Zhang

J. Phys. Chem. Lett., 2023, 14, 7411
DOI: 10.1021/acs.jpclett.3c01850

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

Stephan N. Steinmann and Philippe Sautet

J. Phys. Chem. C, 2016, 120, 5619
DOI: 10.1021/acs.jpcc.6b01938

Brønsted acidity of H-adatoms at protic solvent-transition metal interfaces and its kinetic consequences in electrophilic addition reactions

Junnan Shangguan, Alyssa J.R. Hensley, Leander Morgenstern, Zhishan Li, Jean-Sabin McEwen, Weihua Ma and Ya-Huei (Cathy) Chin

Journal of Catalysis, 2022, 408, 179
DOI: 10.1016/j.jcat.2021.12.003

Acetate and phosphate anion adsorption linear sweep voltammograms simulated using density functional theory

Iman Shahidi Pour Savizi and Michael J. Janik

Electrochimica Acta, 2011, 56, 3996
DOI: 10.1016/j.electacta.2011.02.013

Mechanical modulation of reaction rates in electrocatalysis

Qibo Deng, Maxim Smetanin and Jörg Weissmüller

Journal of Catalysis, 2014, 309, 351
DOI: 10.1016/j.jcat.2013.10.008

Functionalization and Defect-Driven Water Splitting Mechanism on a Quasi-Two-Dimensional TiO2 Hexagonal Nanosheet

Tisita Das, Sudip Chakraborty, Rajeev Ahuja and Gour P. Das

ACS Appl. Energy Mater., 2019, 2, 5074
DOI: 10.1021/acsaem.9b00745

Few-shot learning for screening 2D Ga2CoS4− supported single-atom catalysts for hydrogen production

Nabil Khossossi and Poulumi Dey

Journal of Energy Chemistry, 2025, 100, 665
DOI: 10.1016/j.jechem.2024.09.009

Highly exposed {001} facets of titanium dioxide modified with reduced graphene oxide for dopamine sensing

Gregory Thien Soon How, Alagarsamy Pandikumar, Huang Nay Ming and Lim Hong Ngee

Sci Rep, 2014, 4
DOI: 10.1038/srep05044

Recent advances in understanding the pH dependence of the hydrogen oxidation and evolution reactions

Stephen A. Giles, Jon C. Wilson, Jared Nash, Bingjun Xu, Dionisios G. Vlachos and Yushan Yan

Journal of Catalysis, 2018, 367, 328
DOI: 10.1016/j.jcat.2018.09.030

Properties of the Pt(111)/electrolyte electrochemical interface studied with a hybrid DFT–solvation approach

Rebekka Tesch, Piotr M Kowalski and Michael H Eikerling

J. Phys.: Condens. Matter, 2021, 33, 444004
DOI: 10.1088/1361-648X/ac1aa2

Unraveling the Factors Behind the Efficiency of Hydrogen Evolution in Endohedrally Doped C60 Structures via Ab Initio Calculations and Insights from Machine Learning Models

Hassan A. Tahini, Xin Tan and Sean C. Smith

Advcd Theory and Sims, 2019, 2
DOI: 10.1002/adts.201800202

Identifying the significance of proton-electron transfer in CH4 production on Cu (100) in CO2 electro-reduction

Tian Sheng and Shi-Gang Sun

Journal of Electroanalytical Chemistry, 2017, 793, 184
DOI: 10.1016/j.jelechem.2016.12.016

Designing of Ag2S Nanowires from a Single‐Source Molecular Precursor [(PPh3)2AgS2P(OiPr)2] for Hydrogen Evolution Reaction

Samreet Khirid, Rathindranath Biswas, Sangeeta Meena, Ranjit A. Patil, Yuan‐Ron Ma, Rupesh S. Devan, Rajendra S. Dhayal and Krishna Kanta Haldar

ChemistrySelect, 2020, 5, 10593
DOI: 10.1002/slct.202002693

Educational Scale-Bridging Approach towards Modelling of Electric Potential, Electrochemical Reactions, and Species Transport in PEM Fuel Cell

Ambrož Kregar, Klemen Zelič, Andraž Kravos and Tomaž Katrašnik

Catalysts, 2023, 13, 1131
DOI: 10.3390/catal13071131

Density functional theory study of nitrogen-doped black phosphorene doped with monatomic transition metals as high performance electrocatalysts for N2 reduction reaction

Xin Liu, Chenyin Li, Fang Xu, Guohong Fan and Hong Xu

Nanotechnology, 2022, 33, 245401
DOI: 10.1088/1361-6528/ac5929

High-Area Ti/Pt Electrodes for the Electrochemically Catalyzed Transesterification of Soybean Oil with Methanol

Ana C. S. F. Góes, Ozielma Souza, Robson T. S. Oliveira, Ivana Cesarino, Sergio A. S. Machado, Katlin I. B. Eguiluz, Eliane B. Cavalcanti and Giancarlo R. Salazar-Banda

Chemical Engineering Communications, 2015, 202, 1406
DOI: 10.1080/00986445.2014.956736

Catalytic Activity of Pt Nano-Particles for H2 Formation

Egill Skúlason, Avan A. Faraj, Lilja Kristinsdóttir, Javed Hussain, Anna L. Garden and Hannes Jónsson

Top Catal, 2014, 57, 273
DOI: 10.1007/s11244-013-0182-3

Kinetic Significance of Proton–Electron Transfer during Condensed Phase Reduction of Carbonyls on Transition Metal Clusters

Junnan Shangguan and Ya-Huei Cathy Chin

ACS Catal., 2019, 9, 1763
DOI: 10.1021/acscatal.8b03470

Role of Dihydride and Dihydrogen Complexes in Hydrogen Evolution Reaction on Single-Atom Catalysts

Giovanni Di Liberto, Luis A. Cipriano and Gianfranco Pacchioni

J. Am. Chem. Soc., 2021, 143, 20431
DOI: 10.1021/jacs.1c10470

Self‐supported thin‐film electrode consisting of transition metal borides for highly efficient hydrogen evolution

Qi Miao, Lihong Bao, Yuxin Gao, Hao Wang, Yongjun Cao, Wei Li, Lei Li, Xiaowei Yang, Jijun Zhao and Ruguang Ma

Carbon Energy, 2025, 7
DOI: 10.1002/cey2.656

Copper Slag Cathodes for Eco-Friendly Hydrogen Generation: Corrosion and Electrochemical Insights for Saline Water Splitting

Susana I. Leiva-Guajardo, Manuel Fuentes Maya, Luis Cáceres, Víctor M. Jimenez-Arevalo, Álvaro Soliz, Norman Toro, José Ángel Cobos Murcia, Victor E. Reyes Cruz, Mauricio Morel, Edward Fuentealba and Felipe M. Galleguillos Madrid

Materials, 2025, 18, 3092
DOI: 10.3390/ma18133092

Understanding water structure and hydrogen association on platinum–electrolyte interface

Sumit Bawari, Anku Guha, Tharangattu N Narayanan and Jagannath Mondal

Oxford Open Materials Science, 2022, 2
DOI: 10.1093/oxfmat/itac014

DFT calculations on H, OH and O adsorbate formations on Pt(111) and Pt(332) electrodes

Ryosuke Jinnouchi, Kensaku Kodama and Yu Morimoto

Journal of Electroanalytical Chemistry, 2014, 716, 31
DOI: 10.1016/j.jelechem.2013.09.031

Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface

Xiaoran Yin, Haitao Wang and En-Hou Han

Surface Science, 2020, 691, 121504
DOI: 10.1016/j.susc.2019.121504

RETRACTED ARTICLE: MOF-derived highly active Ni/Co/NC electrocatalyst and its application for hydrogen evolution reaction

Xiaobing Yang, Hao Lin, Weiping Hua and Juan Yang

J Porous Mater, 2019, 26, 1713
DOI: 10.1007/s10934-019-00772-4

Metal dissolution from first principles: Potential-dependent kinetics and charge transfer

Shubham Sharma, Alexandra Zagalskaya, Stephen E. Weitzner, Lisa Eggart, Seongkoo Cho, Tim Hsu, Xiao Chen, Joel B. Varley, Vitaly Alexandrov, Christine A. Orme, Tuan Anh Pham and Brandon C. Wood

Electrochimica Acta, 2023, 437, 141443
DOI: 10.1016/j.electacta.2022.141443

Rational Design of Effective Photocatalysts for Water Splitting by Assembling a Donor and an Acceptor into Covalent Organic Frameworks

Renjie Li, Peng Wu, Jinyan Du, Tao Zhou and Yucheng Huang

J. Phys. Chem. C, 2025, 129, 10009
DOI: 10.1021/acs.jpcc.5c02209

On the thermodynamics of hydrogen adsorption over Pt(111) in 0.05M NaOH

Luis E. Botello, V. Climent and J. M. Feliu

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0073313

Activating PtSe2 monolayer for hydrogen evolution reaction by defect engineering and Pd doping

Li-Juan Ma and Haoming Shen

Applied Surface Science, 2021, 545, 149013
DOI: 10.1016/j.apsusc.2021.149013

Proton transfer to charged platinum electrodes. A molecular dynamics trajectory study

Florian Wilhelm, Wolfgang Schmickler and Eckhard Spohr

J. Phys.: Condens. Matter, 2010, 22, 175001
DOI: 10.1088/0953-8984/22/17/175001

Converging Divergent Paths: Constant Charge vs Constant Potential Energetics in Computational Electrochemistry

Nicolas G. Hörmann, Simeon D. Beinlich and Karsten Reuter

J. Phys. Chem. C, 2024, 128, 5524
DOI: 10.1021/acs.jpcc.3c07954

Theoretical insights into performance descriptors and their impact on activity optimization strategies for cobalt-based electrocatalysts

Xinxin Zhang, Lei Wang, Ying Xie and Honggang Fu

Coordination Chemistry Reviews, 2025, 533, 216560
DOI: 10.1016/j.ccr.2025.216560

Insights into hydrogen generation from formic acid on PtRuBiOx in aqueous solution at room temperature

Chaoquan Hu, Siu-Wa Ting, Kwong-Yu Chan and Wei Huang

International Journal of Hydrogen Energy, 2013, 38, 8720
DOI: 10.1016/j.ijhydene.2013.04.151

Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods

Corinne M. Gray, Karthikeyan Saravanan, Guofeng Wang and John A. Keith

Molecular Simulation, 2017, 43, 420
DOI: 10.1080/08927022.2016.1273525

Highly Active and Abundant MAB Phases Nin+1ZnBn (n = 1, 2) toward Hydrogen Evolution

Amir A. Rezaie, Eunsoo Lee, Johan A. Yapo and Boniface P. T. Fokwa

Adv Energy and Sustain Res, 2021, 2
DOI: 10.1002/aesr.202100052

Mechanistic Analysis of Hydrogen Evolution Reaction on Pt in HClO4 Using Inverted Rotating Disc Electrode

R Saibi, Ranjith Punathil Meethal and Ramanathan Srinivasan

Electroanalysis, 2020, 32, 2545
DOI: 10.1002/elan.202060032

Solvation Enthalpy Determination for Aqueous-Phase Reaction Adsorbates Using Ab Initio Molecular Dynamics-Based Structure Sampling

Hee-Joon Chun, Ankita Morankar, Zhenhua Zeng and Jeffrey Greeley

J. Phys. Chem. C, 2024, 128, 1621
DOI: 10.1021/acs.jpcc.3c06870

Bayesian Learning Aided Theoretical Optimization of IrPdPtRhRu High Entropy Alloy Catalysts for the Hydrogen Evolution Reaction

Linke Huang, Zachary Gariepy, Ethan Halpren, Li Du, Chung Hsuan Shan, Chuncheng Yang, Zhi Wen Chen and Chandra Veer Singh

Small Methods, 2025, 9
DOI: 10.1002/smtd.202401224

The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)

Sung Sakong and Axel Groß

ACS Catal., 2016, 6, 5575
DOI: 10.1021/acscatal.6b00931

Atomistic Origins of Surface Defects in CH3NH3PbBr3 Perovskite and Their Electronic Structures

Yunxia Liu, Krisztian Palotas, Xiao Yuan, Tingjun Hou, Haiping Lin, Youyong Li and Shuit-Tong Lee

ACS Nano, 2017, 11, 2060
DOI: 10.1021/acsnano.6b08260

Surface Charge Effects for the Hydrogen Evolution Reaction on Pt(111) Using a Modified Grand-Canonical Potential Kinetics Method

Shaoyu Kong, Min Ouyang, Yi An, Wei Cao and Xiaobo Chen

Molecules, 2024, 29, 1813
DOI: 10.3390/molecules29081813

Selective nitrogen reduction reaction on single-atom centers of molybdenum-based MXenes by pulsing the electrochemical potential

Diwakar Singh, Samad Razzaq, Shohreh Faridi and Kai S. Exner

Materials Today, 2025, 86, 575
DOI: 10.1016/j.mattod.2025.03.016

Methanol Oxidation on Pt(111) from First-Principles in Heterogeneous and Electrocatalysis

Sung Sakong and Axel Groß

Electrocatalysis, 2017, 8, 577
DOI: 10.1007/s12678-017-0370-1

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

Christoph Hille, Stefan Ringe, Martin Deimel, Christian Kunkel, William E. Acree, Karsten Reuter and Harald Oberhofer

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5050938

Platinum doped iron carbide for the hydrogen evolution reaction: The effects of charge transfer and magnetic moment by first-principles approach

A. Aseema Banu, Smagul Zh Karazhanov, K.Vinoth Kumar and Sujin P. Jose

International Journal of Hydrogen Energy, 2020, 45, 31825
DOI: 10.1016/j.ijhydene.2020.08.163

Hybrid heterojunction of molybdenum disulfide/single cobalt atoms anchored nitrogen, sulfur-doped carbon nanotube /cobalt disulfide with multiple active sites for highly efficient hydrogen evolution

Baocang Liu, Yan Cheng, Bo Cao, Minghao Hu, Peng Jing, Rui Gao, Yaping Du, Jun Zhang and Jinghai Liu

Applied Catalysis B: Environmental, 2021, 298, 120630
DOI: 10.1016/j.apcatb.2021.120630

First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

Anders Hellman and Baochang Wang

Inorganics, 2017, 5, 37
DOI: 10.3390/inorganics5020037

Experimental and theoretical investigations of CO2 sorption by microporous Ca–MOF with an open Ca2+ site

Jongseo Kim, Yong Sun Won and Seong Huh

Applied Surface Science, 2025, 689, 162531
DOI: 10.1016/j.apsusc.2025.162531

Electrochemical Stability of Magnesium Surfaces in an Aqueous Environment

Jodie A. Yuwono, Nick Birbilis, Kristen S. Williams and Nikhil V. Medhekar

J. Phys. Chem. C, 2016, 120, 26922
DOI: 10.1021/acs.jpcc.6b09232

Dual-phase spinel manganese-cobalt hybrid oxide for enhanced oxygen evolution catalysis in acid media

Mengwei Guo, Ze Zhang, Hangrui Zhang, Jiajun Lin, Xianshu Qin, Rongrong Deng, Mingyuan Gao and Qibo Zhang

Journal of Energy Chemistry, 2025, 108, 361
DOI: 10.1016/j.jechem.2025.04.042

Complimentary Computational Cues for Water Electrocatalysis: A DFT and ML Perspective

Ahmed Badreldin, Othmane Bouhali and Ahmed Abdel‐Wahab

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202312425

Regulating Excess Electrons in Reducible Metal Oxides for Enhanced Oxygen Evolution Reaction Activity: A Mini‐Review

Xiang Huang and Hu Xu

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202400081

Single-step aqueous synthesis of AuPt alloy nanodendrites with superior electrocatalytic activity for oxygen reduction and hydrogen evolution reaction

Xuexiang Weng, Yan Liu, Ke-Ke Wang, Jiu-Ju Feng, Junhua Yuan, Ai-Jun Wang and Quan-Qing Xu

International Journal of Hydrogen Energy, 2016, 41, 18193
DOI: 10.1016/j.ijhydene.2016.07.160

p-Doped Graphene/Graphitic Carbon Nitride Hybrid Electrocatalysts: Unraveling Charge Transfer Mechanisms for Enhanced Hydrogen Evolution Reaction Performance

Xin Tan, Hassan A. Tahini and Sean C. Smith

ACS Catal., 2016, 6, 7071
DOI: 10.1021/acscatal.6b01951

Linker Engineering in β-Ketoenamine-Based Covalent Organic Frameworks for Photocatalytic Water Splitting

Palak Chugh, Dhritismita Sarma and Arup Mahata

J. Phys. Chem. C, 2025, 129, 13194
DOI: 10.1021/acs.jpcc.5c02456

Kinetics of the Hydrogen Oxidation/Evolution Reaction on Polycrystalline Platinum in Alkaline Electrolyte Reaction Order with Respect to Hydrogen Pressure

Philipp J. Rheinländer, Juan Herranz, Julien Durst and Hubert A. Gasteiger

J. Electrochem. Soc., 2014, 161, F1448
DOI: 10.1149/2.0501414jes

Non-Noble Intertransition Binary Metal Alloy Electrocatalyst for Hydrogen Oxidation and Hydrogen Evolution

Alexandros Anastasopoulos, John Blake and Brian E. Hayden

J. Phys. Chem. C, 2011, 115, 19226
DOI: 10.1021/jp205287b

Targeted bottom-up synthesis of 1T-phase MoS2 arrays with high electrocatalytic hydrogen evolution activity by simultaneous structure and morphology engineering

Kaian Sun, Yunqi Liu, Yuan Pan, Houyu Zhu, Jinchong Zhao, Lingyou Zeng, Zhi Liu and Chenguang Liu

Nano Res., 2018, 11, 4368
DOI: 10.1007/s12274-018-2026-8

Ultrasmall Bi@Au Schottky Heterojunction with a High Potential Barrier for Amplifying Radioimmunotherapy

Chuang Shen, Xianghong Niu, Jiaxu Zhang, Shengheng Wang, Jianwei Chen, Fei Xu, Yefan Duan, Ying Zhang, Lixing Weng, Zhimin Luo and Lianhui Wang

ACS Nano, 2025, 19, 12382
DOI: 10.1021/acsnano.5c02753

Electrochemical Formation of Reactive Oxygen Species at Pt (111)—A Density Functional Theory Study

Mohammad J. Eslamibidgoli and Michael H. Eikerling

ACS Catal., 2015, 5, 6090
DOI: 10.1021/acscatal.5b01154

Lattice distortion induced Ce-doped NiFe-LDH for efficient oxygen evolution

Yuanyuan Liao, Ruchen He, Wanghao Pan, Yao Li, Yingying Wang, Jing Li and Yongxiu Li

Chemical Engineering Journal, 2023, 464, 142669
DOI: 10.1016/j.cej.2023.142669

Visualizing Eigen/Zundel cations and their interconversion in monolayer water on metal surfaces

Ye Tian, Jiani Hong, Duanyun Cao, Sifan You, Yizhi Song, Bowei Cheng, Zhichang Wang, Dong Guan, Xinmeng Liu, Zhengpu Zhao, Xin-Zheng Li, Li-Mei Xu, Jing Guo, Ji Chen, En-Ge Wang and Ying Jiang

Science, 2022, 377, 315
DOI: 10.1126/science.abo0823

The Role of Hydrogen Adsorption Site Diversity in Catalysis on Transition-Metal Phosphide Surfaces

Ding-Yuan Kuo, Emily Nishiwaki, Ricardo A. Rivera-Maldonado and Brandi M. Cossairt

ACS Catal., 2023, 13, 287
DOI: 10.1021/acscatal.2c04936

Kinetics of Dissociative Electron Transfer in Electrocarboxylation of Benzyl Chloride

Aleksandr S. Kramarenko, Dmitry I. Sharapa, Felix Studt and Evgeny A. Pidko

ACS Electrochem., 2025, 1, 1488
DOI: 10.1021/acselectrochem.5c00094

Oxygen‐Deficient Cobalt‐Based Oxides for Electrocatalytic Water Splitting

Ahmed Badreldin, Aya E. Abusrafa and Ahmed Abdel‐Wahab

ChemSusChem, 2021, 14, 10
DOI: 10.1002/cssc.202002002

CO2 reduction mechanism on the Nb2CO2 MXene surface: Effect of nonmetal and metal modification

Yuwen Cheng, Xiaojian Xu, Yongtao Li, Yumin Zhang and Yan Song

Computational Materials Science, 2022, 202, 110971
DOI: 10.1016/j.commatsci.2021.110971

Design of Isomeric 2D COFs for Visible Light-Driven Overall Water Splitting: Insights and Electronic Structure Modulation

Xue Liang, Bo Feng, Jiawei Xu, Yang Lu, Lina Wu and Guangbo Che

J. Phys. Chem. C, 2025, 129, 4841
DOI: 10.1021/acs.jpcc.4c07856

Electrocatalytic hydrogen evolution performance of modified Ti3C2O2 doped with non-metal elements: A DFT study

Zhongxiao Wang, Haoxiang Di, Rui Sun, Yuting Zhu, Longwei Yin, Zhiwei Zhang and Chengxiang Wang

ChemPhysMater, 2022, 1, 321
DOI: 10.1016/j.chphma.2022.04.004

Unraveling the Potential‐Regulated Selectivity of the Cu‐Based Catalyst in 5‐Hydroxymethylfurfural Electro‐Oxidation

Guangyao Tong, Kaitian Zheng, Zhaoyu Feng, Rui Su, Xinyu Liu, Xinyue Tao, Chi Zhang and Chunjian Xu

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202512175

The kinetics and potential dependence of the hydrogen evolution reaction optimized for the basal-plane Te vacancy site of MoTe2

Md Delowar Hossain, Zhenjing Liu, Hongwei Liu, Abhishek Tyagi, Faisal Rehman, Jingwei Li, Mohammadreza Amjadian, Yuting Cai, William A. Goddard and Zhengtang Luo

Chem Catalysis, 2023, 3, 100489
DOI: 10.1016/j.checat.2022.100489

Nanocomposite Electrocatalysts for Hydrogen Evolution Reactions (HERs) for Sustainable and Efficient Hydrogen Energy—Future Prospects

Ahmed Hussain Jawhari and Nazim Hasan

Materials, 2023, 16, 3760
DOI: 10.3390/ma16103760

First-Principles-Based Kinetic Monte Carlo Model of Hydrogen Evolution Reaction under Realistic Conditions: Solvent, Hydrogen Coverage and Electric Field Effects

Yuhong Luo, Yani Guan, Guihua Liu, Yanji Wang, Jingde Li and Luis Ricardez-Sandoval

ACS Catal., 2024, 14, 2696
DOI: 10.1021/acscatal.3c04588

In-situ observation of isotopic hydrogen evolution reactions using electrochemical mass spectroscopy to evaluate surface morphological effect

Hiro Minamimoto, Ryo Osaka and Kei Murakoshi

Electrochimica Acta, 2019, 304, 87
DOI: 10.1016/j.electacta.2019.02.088

Activating MoS2 Basal Plane via Non‐noble Metal Doping For Enhanced Hydrogen Production

Zhongqi Xie, Yue Wu, Ya Zhao, Mengyuan Wei, Qing‐Song Jiang, Xiao Yang and Wei Xun

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202204608

Navigating Alkaline Hydrogen Evolution Reaction Descriptors for Electrocatalyst Design

Samuel Akinlolu Ogunkunle, Fabien Mortier, Assil Bouzid, Jack Jon Hinsch, Lei Zhang, Zhenzhen Wu, Samuel Bernard, Yong Zhu and Yun Wang

Catalysts, 2024, 14, 608
DOI: 10.3390/catal14090608

Single Mo atoms supported on N-Doped carbon with N/C edge-site for enhanced electrochemical hydrogen evolution

Xiaoping Gao, Yanan Zhou, Yujia Tan, Bowen Yang, Zhiwen Cheng and Zhemin Shen

International Journal of Hydrogen Energy, 2019, 44, 14861
DOI: 10.1016/j.ijhydene.2019.04.056

Chemical optimization towards superior electrocatalysis of Janus 1T-MoSX (X = O, Se, Te) for hydrogen evolution: Small composition tuning makes big difference

Yu Hao, Li-Chun Xu, Zhi Yang, Rui-Ping Liu, Xiu-Yan Li, Jibin Pu and Liang-Feng Huang

Electrochimica Acta, 2019, 310, 153
DOI: 10.1016/j.electacta.2019.04.101

Non-Nernstian Potential Responses of Oxygen Reduction Intermediates on Single-Atom Catalysts

Dipam Patel and Gyeong S. Hwang

J. Electrochem. Soc., 2025, 172, 114506
DOI: 10.1149/1945-7111/ae18fc

The structure of the electric double layer: Atomistic versus continuum approaches

Sung Sakong, Jun Huang, Michael Eikerling and Axel Groß

Current Opinion in Electrochemistry, 2022, 33, 100953
DOI: 10.1016/j.coelec.2022.100953

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2–Water Interface

Patrick Gono, Francesco Ambrosio and Alfredo Pasquarello

J. Phys. Chem. C, 2019, 123, 18467
DOI: 10.1021/acs.jpcc.9b05015

Fast-Decoding Algorithm for Electrode Processes at Electrified Interfaces by Mean-Field Kinetic Model and Bayesian Data Assimilation: An Active-Data-Mining Approach for the Efficient Search and Discovery of Electrocatalysts

Ken Sakaushi, Aoi Watanabe, Tomoaki Kumeda and Yasushi Shibuta

ACS Appl. Mater. Interfaces, 2022, 14, 22889
DOI: 10.1021/acsami.1c21038

Computational Studies on Carbon Dots Electrocatalysis: A Review

Jingkun Yu, Haoqiang Song, Xue Li, Ling Tang, Zhiyong Tang, Bai Yang and Siyu Lu

Adv Funct Materials, 2021, 31
DOI: 10.1002/adfm.202107196

Rational design of Co3O4 nanosheet/ZnCdS nanoparticle heterojunctions for optimized photocatalytic hydrogen generation

Longfei Wang, Qingru Zeng, Xueyou Gao, Yuezhou Wei, Wenlong Li and Deqian Zeng

International Journal of Hydrogen Energy, 2024, 92, 1133
DOI: 10.1016/j.ijhydene.2024.10.354

Structure of the Ionomer Film in Catalyst Layers of Proton Exchange Membrane Fuel Cells

Qianping He, Nethika S. Suraweera, David C. Joy and David J. Keffer

J. Phys. Chem. C, 2013, 117, 25305
DOI: 10.1021/jp408653f

Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach

Vasanthapandiyan M, Shagun Singh, Fernanda Bononi, Oliviero Andreussi and Naiwrit Karmodak

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0165835

Interfacial Field-Driven Proton-Coupled Electron Transfer at Graphite-Conjugated Organic Acids

Robert E. Warburton, Phillips Hutchison, Megan N. Jackson, Michael L. Pegis, Yogesh Surendranath and Sharon Hammes-Schiffer

J. Am. Chem. Soc., 2020, 142, 20855
DOI: 10.1021/jacs.0c10632

New probes to surface free charge at electrochemical interfaces with platinum electrodes

Ricardo Martínez-Hincapié, Víctor Climent and Juan M. Feliu

Current Opinion in Electrochemistry, 2019, 14, 16
DOI: 10.1016/j.coelec.2018.09.012

Template-free synthesis of porous Mo3P/MoP nanobelts as efficient catalysts for hydrogen generation

Aokui Sun, Kangyan Lv, Dezhi Wang and Zhuangzhi Wu

Applied Surface Science, 2019, 493, 740
DOI: 10.1016/j.apsusc.2019.07.074

Micro-kinetic mean-field model of subsurface oxidation in a platinum electrocatalyst

Norihiro Fukaya, Hajime Murata, Masao Shibata and Ryosuke Jinnouchi

Electrochimica Acta, 2023, 464, 142867
DOI: 10.1016/j.electacta.2023.142867

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

Ryosuke Jinnouchi and Alfred B. Anderson

Phys. Rev. B, 2008, 77
DOI: 10.1103/PhysRevB.77.245417

Kinetics of substitutional Xe and self-interstitial Mo in γ U–10Mo: a molecular dynamic study

Asmat Ullah, Qingyu Wang and Yushou Song

Radiation Effects and Defects in Solids, 2023, 178, 1147
DOI: 10.1080/10420150.2023.2223707

Editors’ Choice—The Butler-Volmer Equation Revisited: Effect of Metal Work Function on Electron Transfer Kinetics

D. Noel Buckley and Johna Leddy

J. Electrochem. Soc., 2024, 171, 116503
DOI: 10.1149/1945-7111/ad8f01

Implicit Solvation Methods for Catalysis at Electrified Interfaces

Stefan Ringe, Nicolas G. Hörmann, Harald Oberhofer and Karsten Reuter

Chem. Rev., 2022, 122, 10777
DOI: 10.1021/acs.chemrev.1c00675

Structure and Activity of Potential-Dependent Pt(110) Surface Phases Revealed from Machine-Learning Atomic Simulation

Ya-Hui Fang, Dan-dan Song, Hui-xia Li and Zhi-Pan Liu

J. Phys. Chem. C, 2021, 125, 10955
DOI: 10.1021/acs.jpcc.1c02222

Surface roughening of nanoparticle-stacked porous NiCoO2@C microflakes arrays grown on Ni foam for enhanced hydrogen evolution activity

Xucai Yin, Gang Sun, Li Su, Lixin Wang and Guangjie Shao

Electrochimica Acta, 2018, 284, 226
DOI: 10.1016/j.electacta.2018.07.166

Activation Energy of Hydrogen Adsorption on Pt(111) in Alkaline Media: An Impedance Spectroscopy Study at Variable Temperatures

Luis E. Botello, Juan M. Feliu and Victor Climent

ACS Appl. Mater. Interfaces, 2020, 12, 42911
DOI: 10.1021/acsami.0c13158

Potential and pH Dependence of the Buried Interface of Membrane-Coated Electrocatalysts

Jianzhou Qu and Alexander Urban

ACS Appl. Mater. Interfaces, 2020, 12, 52125
DOI: 10.1021/acsami.0c14435

Rhenium doping induced structural transformation in mono-layered MoS2 with improved catalytic activity for hydrogen evolution reaction

Wenwu Shi, Zhiguo Wang and Yong Qing Fu

J. Phys. D: Appl. Phys., 2017, 50, 405303
DOI: 10.1088/1361-6463/aa85c9

Overlooked Role of Electrostatic Interactions in HER Kinetics on MXenes: Beyond the Conventional Descriptor ΔG ∼ 0 to Identify the Real Active Site

Xiang Huang, Xiangting Hu, Jiong Wang and Hu Xu

J. Phys. Chem. Lett., 2024, 15, 11200
DOI: 10.1021/acs.jpclett.4c02588

Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces

Sudarsan Surendralal, Mira Todorova and Jörg Neugebauer

Phys. Rev. Lett., 2021, 126
DOI: 10.1103/PhysRevLett.126.166802

Interplay of water film dewetting and hydrogen evolution on Pt(111): Insights from a machine-generated interatomic potential

Michael E. Foster, Norman C. Bartelt and Reese E. Jones

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0296498

Mechanism for CO2 electroreduction into C2 products at the low overpotential: Theoretical insights from an improved electrode/solution interface model

Lihui Ou and Zixi He

Surface Science, 2021, 705, 121782
DOI: 10.1016/j.susc.2020.121782

Electrocatalysts based on metal@carbon core@shell nanocomposites: An overview

Yi Peng and Shaowei Chen

Green Energy & Environment, 2018, 3, 335
DOI: 10.1016/j.gee.2018.07.006

Metal–Organic Framework-Based Catalysts with Single Metal Sites

Yong-Sheng Wei, Mei Zhang, Ruqiang Zou and Qiang Xu

Chem. Rev., 2020, 120, 12089
DOI: 10.1021/acs.chemrev.9b00757

Ionization of water in interfacial electric fields: An electrochemical view

Eric M. Stuve

Chemical Physics Letters, 2012, 519-520, 1
DOI: 10.1016/j.cplett.2011.09.040

High intrinsic catalytic activity of boron nanotubes for hydrogen evolution reaction: an ab initio study

Aijian Huang, Xiaoxing Chen, Chunyu Wang and Zhiguo Wang

Mater. Res. Express, 2018, 6, 025036
DOI: 10.1088/2053-1591/aaef05

Rhenium‐Doped and Stabilized MoS2 Atomic Layers with Basal‐Plane Catalytic Activity

Shi‐Ze Yang, Yongji Gong, Priyanka Manchanda, Yu‐Yang Zhang, Gonglan Ye, Shuangming Chen, Li Song, Sokrates T. Pantelides, Pulickel M. Ajayan, Matthew F. Chisholm and Wu Zhou

Advanced Materials, 2018, 30
DOI: 10.1002/adma.201803477

A DFT calculation study on the temperature-dependent hydrogen electrocatalysis on Pt(111) surface

Qianfan Zhang, Yuwen Liu and Shengli Chen

Journal of Electroanalytical Chemistry, 2013, 688, 158
DOI: 10.1016/j.jelechem.2012.08.009

A Physical Model for Understanding the Activation of MoS2 Basal‐Plane Sulfur Atoms for the Hydrogen Evolution Reaction

Mingjie Liu, Mark S. Hybertsen and Qin Wu

Angewandte Chemie, 2020, 132, 14945
DOI: 10.1002/ange.202003091

Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces

G. A. Tritsaris and J. Rossmeisl

J. Phys. Chem. C, 2012, 116, 11980
DOI: 10.1021/jp209506d

The nature of the hydrogen interaction on the unreconstructed platinum (110) surface: ab-initio study

Tran Thi Thu Hanh

Phys. Scr., 2021, 96, 025707
DOI: 10.1088/1402-4896/abd363

Nitrogen Doped Carbon Nanosheets Coupled Nickel–Carbon Pyramid Arrays Toward Efficient Evolution of Hydrogen

Xunyu Lu, Xin Tan, Da‐Wei Wang, Yun Hau Ng, Hassan A. Tahini, Hao Tan, Wensheng Yan, Sean C. Smith and Rose Amal

Advanced Sustainable Systems, 2017, 1
DOI: 10.1002/adsu.201700032

Computational Electrosynthesis: A Perspective on Mechanistic Questions, Methodological Approaches, and Elucidating the Role of the Electrical Double Layer

John H. Hymel, Chloe A. Renfro, Shahriar N. Khan, John P. Pederson and Jesse G. McDaniel

J. Phys. Chem. C, 2025
DOI: 10.1021/acs.jpcc.5c04993

Co3O4/WO3/C Nanorods with Porous Structures as High-Performance Electrocatalysts for Water Splitting

Imtiaz Ahmed, Saptarshi Ghosh Dastider, Rathindranath Biswas, Ayan Roy, Krishnakanta Mondal and Krishna Kanta Haldar

ACS Appl. Nano Mater., 2024, 7, 4035
DOI: 10.1021/acsanm.3c05592

Single Atom Catalysis for Hydrogen Evolution Reaction using Transition‐metal Atoms Doped g‐C3N3: A Density Functional Theory Study

Wenya Zhang, Zhijing Huang, Zhaoju Gao, Jose Manuel Perez‐Aguilar, Zonglin Gu and Yusong Tu

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202203475

Modelling the aqueous and nonaqueous interfaces for CO2 electro-reduction over Sn catalysts

Tian Sheng and Shi-Gang Sun

Applied Surface Science, 2018, 428, 514
DOI: 10.1016/j.apsusc.2017.09.108

Catalytic activity and underlying atomic rearrangement in monolayer CoOOH towards HER and OER

Sharad Babu Pillai, Bhumi A. Baraiya, Deepak Upadhyay, Venu Mankad and Prafulla K. Jha

International Journal of Hydrogen Energy, 2020, 45, 23900
DOI: 10.1016/j.ijhydene.2020.03.075

A review on fundamentals for designing hydrogen evolution electrocatalyst

Muhammad Abdul Qadeer, Xiaoxue Zhang, Muhammad Asim Farid, M. Tanveer, Yichang Yan, Shangfeng Du, Zhen-Feng Huang, Muhammad Tahir and Ji-Jun Zou

Journal of Power Sources, 2024, 613, 234856
DOI: 10.1016/j.jpowsour.2024.234856

Nature of the Intermediate Binding Sites in Hydrogen Oxidation/Evolution over Pt in Alkaline and Acidic Media

David E. Ramaker and Christina Roth

ChemElectroChem, 2015, 2, 1582
DOI: 10.1002/celc.201500111

Grand Canonical Rate Theory for Electrochemical and Electrocatalytic Systems I: General Formulation and Proton-coupled Electron Transfer Reactions

Marko M. Melander

J. Electrochem. Soc., 2020, 167, 116518
DOI: 10.1149/1945-7111/aba54b

Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction

Mårten E. Björketun, Vladimir Tripkovic, Egill Skúlason and Jan Rossmeisl

Catalysis Today, 2013, 202, 168
DOI: 10.1016/j.cattod.2012.05.044

Cu-doped La1.8Sm0.2NiO4+δ as high-performance cathode for IT-SOFCs: Synergistic enhancement of electrical conductivity and oxygen reduction kinetics

Yanpeng Liu, Songbo Li, Shengli An, Yuanyaun Ma, Hongli Qiao, Mengxin Li, Xu Zhang, Jing Zhang and Jianlin Zhao

Electrochimica Acta, 2025, 543, 147614
DOI: 10.1016/j.electacta.2025.147614

Low-temperature Synthesis of Heterostructures of Transition Metal Dichalcogenide Alloys (WxMo1–xS2) and Graphene with Superior Catalytic Performance for Hydrogen Evolution

Yu Lei, Srimanta Pakhira, Kazunori Fujisawa, Xuyang Wang, Oluwagbenga Oare Iyiola, Néstor Perea López, Ana Laura Elías, Lakshmy Pulickal Rajukumar, Chanjing Zhou, Bernd Kabius, Nasim Alem, Morinobu Endo, Ruitao Lv, Jose L. Mendoza-Cortes and Mauricio Terrones

ACS Nano, 2017, 11, 5103
DOI: 10.1021/acsnano.7b02060

Ag2S/Ag Heterostructure: A Promising Electrocatalyst for the Hydrogen Evolution Reaction

Mrinmoyee Basu, Roshan Nazir, Chavi Mahala, Pragati Fageria, Sumita Chaudhary, Subhashis Gangopadhyay and Surojit Pande

Langmuir, 2017, 33, 3178
DOI: 10.1021/acs.langmuir.7b00029

Cobalt-Doped FeSe2-RGO as Highly Active and Stable Electrocatalysts for Hydrogen Evolution Reactions

Xiaowei Xu, Yuancai Ge, Man Wang, Zhuqing Zhang, Pei Dong, Robert Baines, Mingxin Ye and Jianfeng Shen

ACS Appl. Mater. Interfaces, 2016, 8, 18036
DOI: 10.1021/acsami.6b03849

Reconciling the Volcano Trend with the Butler–Volmer Model for the Hydrogen Evolution Reaction

Timothy T. Yang and Wissam A. Saidi

J. Phys. Chem. Lett., 2022, 13, 5310
DOI: 10.1021/acs.jpclett.2c01411

Coverage, repulsion, and reactivity of hydrogen on High-Entropy alloys

Frederik C. Østergaard, Frank Abild-Pedersen and Jan Rossmeisl

Journal of Catalysis, 2024, 435, 115570
DOI: 10.1016/j.jcat.2024.115570

Scaled and Dynamic Optimizations of Nudged Elastic Bands

Per Lindgren, Georg Kastlunger and Andrew A. Peterson

J. Chem. Theory Comput., 2019, 15, 5787
DOI: 10.1021/acs.jctc.9b00633

Modulating Activity and Selectivity of CO2 Electroreductions at Au–Water Interfaces via Engineering Local Cation Condition

Xueping Qin, Tejs Vegge and Heine Anton Hansen

ACS Catal., 2024, 14, 8168
DOI: 10.1021/acscatal.4c00639

Machine learning-aided first-principles calculations of redox potentials

Ryosuke Jinnouchi, Ferenc Karsai and Georg Kresse

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01295-6

Recent developments of electrospun nanofibers for electrochemical energy storage and conversion

Jiadeng Zhu, Chaoyi Yan, Guoqing Li, Hui Cheng, Ya Li, Tianyi Liu, Qian Mao, Hyunjin Cho, Qiang Gao, Chunxia Gao, Mengjin Jiang, Xia Dong and Xiangwu Zhang

Energy Storage Materials, 2024, 65, 103111
DOI: 10.1016/j.ensm.2023.103111

Modeling proton transfer to charged silver electrodes

F. Wilhelm, W. Schmickler, R. Nazmutdinov and E. Spohr

Electrochimica Acta, 2011, 56, 10632
DOI: 10.1016/j.electacta.2011.04.036

Highly Active Tungsten Oxide Nanoplate Electrocatalysts for the Hydrogen Evolution Reaction in Acidic and Near Neutral Electrolytes

Arpan Kumar Nayak, Manju Verma, Youngku Sohn, Parag A. Deshpande and Debabrata Pradhan

ACS Omega, 2017, 2, 7039
DOI: 10.1021/acsomega.7b01151

Comparing Ab Initio Molecular Dynamics and a Semiclassical Grand Canonical Scheme for the Electric Double Layer of the Pt(111)/Water Interface

Jun Huang, Yufan Zhang, Mengru Li, Axel Groß and Sung Sakong

J. Phys. Chem. Lett., 2023, 14, 2354
DOI: 10.1021/acs.jpclett.2c03892

Driving Electrochemical Organic Hydrogenations on Metal Catalysts by Tailoring Hydrogen Surface Coverages

Anna Ciotti, Motiar Rahaman, Celine Wing See Yeung, Tengfei Li, Erwin Reisner and Max García-Melchor

J. Am. Chem. Soc., 2025, 147, 13158
DOI: 10.1021/jacs.4c15821

Electrochemical conversion of CO2 to syngas over Cu-M (M = Cd, Zn, Ni, Ag, and Pd) bimetal catalysts

Bo Xiong, Yingju Yang, Jing Liu, Junyan Ding and Yuchen Yang

Fuel, 2021, 304, 121341
DOI: 10.1016/j.fuel.2021.121341

Molecular Dynamic Simulations of the Effect on the Hydration of Nafion in the Presence of a Platinum Nanoparticle

Myvizhi Esai Selvan, Qianping He, Elisa M. Calvo-Muñoz and David J. Keffer

J. Phys. Chem. C, 2012, 116, 12890
DOI: 10.1021/jp3020436

Electrosynthesis of H2O2 via two-electron oxygen reduction over carbon-based catalysts: From microenvironment control to electrode/reactor design

Jingjing Jia, Zhenxin Li, Yunrui Tian, Xia Li, Rui Chen, Jiachen Liu and Ji Liang

Energy Reviews, 2024, 3, 100069
DOI: 10.1016/j.enrev.2024.100069

Electrocatalytic potential of bare and OH-functionalized Co-N-doped pyrene for ORR and HER: A DFT study

Angappan Kausalya, Thangaraj Thiruppathiraja and Senthilkumar Lakshmipathi

Computational and Theoretical Chemistry, 2025, 1248, 115167
DOI: 10.1016/j.comptc.2025.115167

New Insight into the Mechanism of the Hydrogen Evolution Reaction on MoP(001) from First Principles

Yayun Zhang, Hanwu Lei, Dengle Duan, Elmar Villota, Chao Liu and Roger Ruan

ACS Appl. Mater. Interfaces, 2018, 10, 20429
DOI: 10.1021/acsami.8b03976

Reversible and selective ion intercalation through the top surface of few-layer MoS2

Jinsong Zhang, Ankun Yang, Xi Wu, Jorik van de Groep, Peizhe Tang, Shaorui Li, Bofei Liu, Feifei Shi, Jiayu Wan, Qitong Li, Yongming Sun, Zhiyi Lu, Xueli Zheng, Guangmin Zhou, Chun-Lan Wu, Shou-Cheng Zhang, Mark L. Brongersma, Jia Li and Yi Cui

Nat Commun, 2018, 9
DOI: 10.1038/s41467-018-07710-z

Edge‐Localized Plasmonic Resonances in WS2 Nanostructures from Electron Energy‐Loss Spectroscopy

Abel Brokkelkamp, Sabrya E. van Heijst and Sonia Conesa‐Boj

Small Science, 2025, 5
DOI: 10.1002/smsc.202400558

MXene-supported trimetallic phosphide for superior bifunctional electrocatalysis in water splitting

Yun-Ling Hong and Christine Young

Diamond and Related Materials, 2025, 157, 112501
DOI: 10.1016/j.diamond.2025.112501

Stepwise structural evolution toward robust carboranealkynyl-protected copper nanocluster catalysts for nitrate electroreduction

Jie Wang, Jinmeng Cai, Kai-Xin Ren, Lin Liu, Su-Jun Zheng, Zhao-Yang Wang and Shuang-Quan Zang

Sci. Adv., 2024, 10
DOI: 10.1126/sciadv.adn7556

Cyclic Voltammograms for H on Pt(111) and Pt(100) from First Principles

G. S. Karlberg, T. F. Jaramillo, E. Skúlason, J. Rossmeisl, T. Bligaard and J. K. Nørskov

Phys. Rev. Lett., 2007, 99
DOI: 10.1103/PhysRevLett.99.126101

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

Assil Bouzid and Alfredo Pasquarello

J. Phys. Chem. Lett., 2018, 9, 1880
DOI: 10.1021/acs.jpclett.8b00573

Size tuning of Pt nanoparticles on ZrO2: Optimizing catalytic performance for hydrogen evolution and water-splitting reactions - A DFT study

Ayyaz Mahmood, Tehmina Akram, Shenggui Chen and Huafu Chen

International Journal of Hydrogen Energy, 2024, 76, 97
DOI: 10.1016/j.ijhydene.2024.02.142

Atomic scale simulations of heterogeneous electrocatalysis: recent advances

Egill Skúlason and Hannes Jónsson

Advances in Physics: X, 2017, 2, 481
DOI: 10.1080/23746149.2017.1308230

Hydrogen evolution at Pt(111) – activation energy, frequency factor and hydrogen repulsion

Zheng-Da He, Jie Wei, Yan-Xia Chen, Elizabeth Santos and Wolfgang Schmickler

Electrochimica Acta, 2017, 255, 391
DOI: 10.1016/j.electacta.2017.09.127

Electrocatalytic Mechanism of Water Splitting by Ultralow Content of RuO2-supported on Fluorine-Doped Graphene Using a Constant Potential Method

Adyasa Priyadarsini and Bhabani S. Mallik

J. Phys. Chem. C, 2023, 127, 18350
DOI: 10.1021/acs.jpcc.3c02371

Rhodium tin composite oxides co-catalyst for high efficient photocatalytic hydrogen evolution

Zhen Li, Chao Kong and Gongxuan Lu

International Journal of Hydrogen Energy, 2015, 40, 9061
DOI: 10.1016/j.ijhydene.2015.05.107

Independent switchable atomic silver quantum transistor via potential-driven surface reconstruction

Minghao Hua, Shuo Li, Xuelei Tian, Guoxiang Li and Xiaohang Lin

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0280677

Heterostructures of 2D Core/Shell Nanoplatelets with 2D MoS2 as an Efficient Electrocatalyst for Hydrogen Evolution Reaction

Anusri Medda, Rathindranath Biswas, Saptarshi Ghosh Dastider, Soubhik Ghosh, Krishnakanta Mondal, Krishna Kanta Haldar and Amitava Patra

ACS Appl. Energy Mater., 2023, 6, 11745
DOI: 10.1021/acsaem.3c02443

Direct Detection of the Superoxide Anion as a Stable Intermediate in the Electroreduction of Oxygen in a Non‐Aqueous Electrolyte Containing Phenol as a Proton Source

Zhangquan Peng, Yuhui Chen, Peter G. Bruce and Ye Xu

Angew Chem Int Ed, 2015, 54, 8165
DOI: 10.1002/anie.201502039

Modulating Photogenerated Electron Transfer and Hydrogen Production Rate by Controlling Surface Potential Energy on a Selectively Exposed Pt Facet on Pt/TiO2 for Enhancing Hydrogen Production

Entian Cui and Gongxuan Lu

J. Phys. Chem. C, 2013, 117, 26415
DOI: 10.1021/jp4104933

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

Sung Sakong, Maryam Naderian, Kiran Mathew, Richard G. Hennig and Axel Groß

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4922615

Recent advances on hydrogen generation based on inorganic metal oxide nano-catalyst using water electrolysis approach

Muhammad Naeem Ayub, Muhammad Fazle Rabbee, Umer Shahzad, Mohsin Saeed, Saad M. Al-Baqami, Khalid A. Alzahrani, Md. Reazuddin Repon, Md. Rezaur Rahman, Mohammad Mizanur Rahman Khan and Mohammed M. Rahman

Reviews in Inorganic Chemistry, 2025, 45, 77
DOI: 10.1515/revic-2024-0026

Hierarchical Ni-Mo2C/N-doped carbon Mott-Schottky array for water electrolysis

Zhixiao Xu, Song Jin, Min Ho Seo and Xiaolei Wang

Applied Catalysis B: Environmental, 2021, 292, 120168
DOI: 10.1016/j.apcatb.2021.120168

Comparative Analysis of Electrochemical and Thermochemical Hydrogenation of Biomass-Derived Phenolics for Sustainable Biofuel and Chemical Production

Halil Durak

Processes, 2025, 13, 1581
DOI: 10.3390/pr13051581

Monolayer MoSi2N4- as promising electrocatalyst for hydrogen evolution reaction: A DFT prediction

Wangwang Qian, Zhe Chen, Jinfeng Zhang and Lichang Yin

Journal of Materials Science & Technology, 2022, 99, 215
DOI: 10.1016/j.jmst.2021.06.004

Promoting ethylene production over a wide potential window on Cu crystallites induced and stabilized via current shock and charge delocalization

Hao Sun, Ling Chen, Likun Xiong, Kun Feng, Yufeng Chen, Xiang Zhang, Xuzhou Yuan, Baiyu Yang, Zhao Deng, Yu Liu, Mark H. Rümmeli, Jun Zhong, Yan Jiao and Yang Peng

Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-27169-9

Fluorine and Amine Functionalized Co, Rh, and Ir-Doped Porphyrins for Oxygen Reduction and Hydrogen Evolution Catalysis: A DFT Study

Angappan Kausalya and Senthilkumar Lakshmipathi

Electrocatalysis, 2025
DOI: 10.1007/s12678-025-00986-y

Exploring the electrocatalytic performance of silicene and single atom doped silicene for HER, OER and ORR activity using density functional theory

Deepak Arumugam, Jaya Priya Sivakumar, Akilesh Muralidharan and Shankar Ramasamy

Chemical Physics Impact, 2024, 9, 100664
DOI: 10.1016/j.chphi.2024.100664

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

Ya-Hui Fang and Zhi-Pan Liu

J. Am. Chem. Soc., 2010, 132, 18214
DOI: 10.1021/ja1069272

Hydrogen evolution reaction on bimetallic Ir/Pt(poly) electrodes in alkaline solution

Svetlana Štrbac, Milutin Smiljanić, Thomas Wakelin, Jelena Potočnik and Zlatko Rakočević

Electrochimica Acta, 2019, 306, 18
DOI: 10.1016/j.electacta.2019.03.100

A Theoretical Consideration on the Surface Structure and Nanoparticle Size Effects of Pt in Hydrogen Electrocatalysis

Fan Yang, Qianfan Zhang, Yuwen Liu and Shengli Chen

J. Phys. Chem. C, 2011, 115, 19311
DOI: 10.1021/jp207015w

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

Olaf M. Magnussen and Axel Groß

J. Am. Chem. Soc., 2019, 141, 4777
DOI: 10.1021/jacs.8b13188

Solvated protons in density functional theory—A few examples

P. Quaino, N.B. Luque, G. Soldano, R. Nazmutdinov, E. Santos, T. Roman, A. Lundin, A. Groß and W. Schmickler

Electrochimica Acta, 2013, 105, 248
DOI: 10.1016/j.electacta.2013.04.084

Ab-initio computational methods for PFAS adsorption and degradation: A critical review

Mohamed S. Mohamed, Brian P. Chaplin and Ahmed A. Abokifa

Journal of Environmental Chemical Engineering, 2025, 13, 119776
DOI: 10.1016/j.jece.2025.119776

Spin Polarization of 2D Weyl Semimetal Fe2Sn Enabling High Hydrogen Evolution Reaction Activity

Dong‐Xue Liu, Hong Hong, Qingqi Cao, DunHui Wang and Youwei Du

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202300942

Hydrogen evolution descriptors of 55-atom PtNi nanoclusters and interaction with graphite

Olli Ahlstedt and Jaakko Akola

J. Phys.: Condens. Matter, 2024, 36, 325001
DOI: 10.1088/1361-648X/ad4432

Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key

Stephan N. Steinmann, Carine Michel, Renate Schwiedernoch, Jean‐Sebastien Filhol and Philippe Sautet

ChemPhysChem, 2015, 16, 2307
DOI: 10.1002/cphc.201500187

Computational Study of Chemical and Electrochemical Intercalation of Li Into Li1+xTi2O4 Spinel Structures

Shannon K. Stauffer and Linas Vilčiauskas

J. Phys. Chem. C, 2018, 122, 7779
DOI: 10.1021/acs.jpcc.8b00873

Component-controllable synthesis of Co(S Se1−)2 nanowires supported by carbon fiber paper as high-performance electrode for hydrogen evolution reaction

Ke Wang, Chongjian Zhou, Dan Xi, Zhongqi Shi, Cheng He, Hongyan Xia, Guiwu Liu and Guanjun Qiao

Nano Energy, 2015, 18, 1
DOI: 10.1016/j.nanoen.2015.10.001

First‐principles Density Functional Theory Elucidation of the Hydrogen Evolution Reaction on TM‐promoted TiC2 (TM=Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au)

Hengquan Guo, Sung Gu Kang and Seung Geol Lee

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202200823

Non-Nernstian Effects in Theoretical Electrocatalysis

Dipam Manish Patel and Georg Kastlunger

Chem. Rev., 2025, 125, 3378
DOI: 10.1021/acs.chemrev.4c00803

Modern Technologies of Hydrogen Production

Irina Stenina and Andrey Yaroslavtsev

Processes, 2022, 11, 56
DOI: 10.3390/pr11010056

Ionized Jet Deposition of MoS2 on Gas Diffusion Layer Electrodes for Next Generation Alkaline Electrolyzers

Elisabetta Campedelli, Marco Mazzucato, Mattia Parnigotto, Andrea Pedrielli, Christos Gatsios, Denis Badocco, Paolo Pastore, Melanie Timpel, Marco Vittorio Nardi and Christian Durante

Advanced Sustainable Systems, 2025, 9
DOI: 10.1002/adsu.202400979

Theoretical insights into the hydrogen oxidation reaction on single metal atoms anchored on the edge of MoS2 nanosheets

Yanfu Tong, Jing Xu, Yanping Ding, Weichao Kong, Bingyu Li, Jiajun Wang, Wei Xing and Lianming Zhao

Computational Materials Science, 2023, 218, 111921
DOI: 10.1016/j.commatsci.2022.111921

Unraveling the Potential‐Regulated Selectivity of the Cu‐Based Catalyst in 5‐Hydroxymethylfurfural Electro‐Oxidation

Guangyao Tong, Kaitian Zheng, Zhaoyu Feng, Rui Su, Xinyu Liu, Xinyue Tao, Chi Zhang and Chunjian Xu

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202512175

Emerging Two-Dimensional Nanomaterials for Electrocatalysis

Huanyu Jin, Chunxian Guo, Xin Liu, Jinlong Liu, Anthony Vasileff, Yan Jiao, Yao Zheng and Shi-Zhang Qiao

Chem. Rev., 2018, 118, 6337
DOI: 10.1021/acs.chemrev.7b00689

Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis

Marc T.M. Koper

Journal of Electroanalytical Chemistry, 2011, 660, 254
DOI: 10.1016/j.jelechem.2010.10.004

Insight into CO Activation over Cu(100) under Electrochemical Conditions

Tian Sheng, Dong Wang, Wen-Feng Lin, P. Hu and Shi-Gang Sun

Electrochimica Acta, 2016, 190, 446
DOI: 10.1016/j.electacta.2016.01.037

Aqueous electrochemistry of the magnesium surface: Thermodynamic and kinetic profiles

Jodie A. Yuwono, Nick Birbilis, Christopher D. Taylor, Kristen S. Williams, Adib J. Samin and Nikhil V. Medhekar

Corrosion Science, 2019, 147, 53
DOI: 10.1016/j.corsci.2018.10.014

Boosting hydrogen production from alkaline water splitting by regulating interlayer stress via lattice mismatch in NiS/MoS2

Chenhao Shi, Muzaffar Ahmad Boda, Kunfeng Zhao, Yang Zhou, Haojie Ma and Zhiguo Yi

International Journal of Hydrogen Energy, 2024, 62, 397
DOI: 10.1016/j.ijhydene.2024.03.094

MoS2 Formed on Mesoporous Graphene as a Highly Active Catalyst for Hydrogen Evolution

Lei Liao, Jie Zhu, Xiaojun Bian, Lina Zhu, Micheál D. Scanlon, Hubert H. Girault and Baohong Liu

Adv Funct Materials, 2013, 23, 5326
DOI: 10.1002/adfm.201300318

Theoretical realization of hybrid Weyl state and associated high catalytic performance for hydrogen evolution in NiSi

Wei Liu, Xiaoming Zhang, Weizhen Meng, Ying Liu, Xuefang Dai and Guodong Liu

iScience, 2022, 25, 103543
DOI: 10.1016/j.isci.2021.103543

Single-Atom Low-Valent Alkaline-Earth-Metal Catalysts for Electrochemical Nitrogen Reduction with an Acceptance–Backdonation Mechanism

Zhilin Wen, Haifeng Lv and Xiaojun Wu

ACS Appl. Mater. Interfaces, 2022, 14, 52079
DOI: 10.1021/acsami.2c18260

Challenges in the first-principles description of reactions in electrocatalysis

Sebastian Schnur and Axel Groß

Catalysis Today, 2011, 165, 129
DOI: 10.1016/j.cattod.2010.11.071