Marian Chatenet, Bruno G. Pollet, Dario R. Dekel, Fabio Dionigi, Jonathan Deseure, Pierre Millet, Richard D. Braatz, Martin Z. Bazant, Michael Eikerling, Iain Staffell, Paul Balcombe, Yang Shao-Horn and Helmut Schäfer

Chem. Soc. Rev., 2022, 51, 4583
DOI: 10.1039/D0CS01079K

Electrocatalytic performance of Mn-adsorbed g-C3N4: a first-principles study

Liu Guo, Rui Li, Jiawei Jiang, Ji-Jun Zou and Wenbo Mi

J. Mater. Chem. A, 2021, 9, 26266
DOI: 10.1039/D1TA07286B

Advancements in computational approaches for rapid metal site discovery in carbon-based materials for electrocatalysis

Somayeh Faraji, Zhiyu Wang, Paola Lopez-Rivera and Mingjie Liu

Energy Adv., 2023, 2, 1781
DOI: 10.1039/D3YA00321C

Screening of transition metal single-atom catalysts supported by a WS2 monolayer for electrocatalytic nitrogen reduction reaction: insights from activity trend and descriptor

Renyi Li and Wei Guo

Phys. Chem. Chem. Phys., 2022, 24, 13384
DOI: 10.1039/D2CP01446G

Solvent effect on the electrocatalytic nitrogen reduction reaction: a deep potential molecular dynamics simulation with enhanced sampling for the case of the ruthenium single atom catalyst

Bowen Zhang, Pengchao Zhang and Xuefei Xu

J. Mater. Chem. A, 2026, 14, 7109
DOI: 10.1039/D5TA09029F

Molecular inspired electrocatalyst materials for environmental remediation

Jonathan J. Calvillo Solis, Alexandria Castillo, Sheng Yin, Christian Sandoval-Pauker, Neidy Ocuane, Diego Puerto-Diaz, Nasim Jafari and Dino Villagrán

Inorg. Chem. Front., 2023, 10, 6160
DOI: 10.1039/D3QI01248D

Recent advances in understanding oxygen evolution reaction mechanisms over iridium oxide

Takahiro Naito, Tatsuya Shinagawa, Takeshi Nishimoto and Kazuhiro Takanabe

Inorg. Chem. Front., 2021, 8, 2900
DOI: 10.1039/D0QI01465F

Regulation of the D‐Band Center Through Ligand Engineering in Silver Cluster‐Based MOFs Enhances Acidic CO2 Electroreduction

Yuan‐Yuan Liu, Xin Wang, Yi‐Zhao Liang, Yu Ma, Bing‐Zi Cai, Yi‐Bo Zhou, Zhan‐Gang Han and Xiao‐Jia Zhao

Angewandte Chemie, 2026, 138
DOI: 10.1002/ange.202518779

Platinum on nitrogen-doped Mn2O3–NiO as a bifunctional electrocatalyst for air cathodes

Ana Mladenović, Yasemin Aykut, Dušan Mladenović, Diogo M.F. Santos, Ayşe Bayrakçeken, Gulin S.P. Soylu and Biljana Šljukić

Journal of Physics and Chemistry of Solids, 2025, 199, 112575
DOI: 10.1016/j.jpcs.2025.112575

Electrochemical and quantum chemical approaches to the study of dopamine sensing using bentonite and l-cysteine modified carbon paste electrode

Mohamed Choukairi, Lamia Hejji, Mohamed Achache, M'hamed Touil, Dounia Bouchta, Khalid Draoui and Abdelmonaim Azzouz

Talanta, 2024, 276, 126247
DOI: 10.1016/j.talanta.2024.126247

Double-atom catalysts for energy-related electrocatalysis applications: a theoretical perspective

Donghai Wu, Bingling He, Yuanyuan Wang, Peng Lv, Dongwei Ma and Yu Jia

J. Phys. D: Appl. Phys., 2022, 55, 203001
DOI: 10.1088/1361-6463/ac4b56

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

Plastic‐to‐Treasure: Innovative advances in photo/electro‐catalytic upcycling technologies for commodity chemicals and fuels

Yu Xuan Leiu, Ke Ming Lim, Zi‐Jing Chiah, Elton Song‐Zhe Mah and Wee‐Jun Ong

EcoEnergy, 2025, 3, 217
DOI: 10.1002/ece2.81

Leveraging Dual‐Atom Catalysts for Electrocatalysis Revitalization: Exploring the Structure‐Performance Correlation

Man‐Kei Wong, Joel Jie Foo, Jian Yiing Loh and Wee‐Jun Ong

Advanced Energy Materials, 2024, 14
DOI: 10.1002/aenm.202303281

Perspective on Theoretical Models for CO2 Electrochemical Reduction

Xu Zhang and Zhen Zhou

J. Phys. Chem. C, 2022, 126, 3820
DOI: 10.1021/acs.jpcc.1c10870

Contrasting Metallic (Rh0) and Carbidic (2D-Mo2C MXene) Surfaces in Olefin Hydrogenation Provides Insights on the Origin of the Pairwise Hydrogen Addition

Ling Meng, Ekaterina V. Pokochueva, Zixuan Chen, Alexey Fedorov, Francesc Viñes, Francesc Illas and Igor V. Koptyug

ACS Catal., 2024, 14, 12500
DOI: 10.1021/acscatal.4c02534

A Universal Descriptor for the Screening of Electrode Materials for Multiple-Electron Processes: Beyond the Thermodynamic Overpotential

Kai S. Exner

ACS Catal., 2020, 10, 12607
DOI: 10.1021/acscatal.0c03865

Recent advances in electrocatalytic oxygen reduction for on-site hydrogen peroxide synthesis in acidic media

Jun-Yu Zhang, Chuan Xia, Hao-Fan Wang and Cheng Tang

Journal of Energy Chemistry, 2022, 67, 432
DOI: 10.1016/j.jechem.2021.10.013

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

Advanced Multifunctional Electrocatalysts: Integrating DFT and Machine Learning for OER, HER, and ORR Reactions

Swetarekha Ram, Albert S. Lee, Seung-Cheol Lee and Satadeep Bhattacharjee

Chem. Mater., 2025, 37, 3608
DOI: 10.1021/acs.chemmater.4c03213

Stimuli-responsive chitosan-based nanocarriers for drug delivery in wound dressing applications: A review

Seyed Morteza Naghib, Saba Amiri and M.R. Mozafari

Carbohydrate Polymer Technologies and Applications, 2024, 7, 100497
DOI: 10.1016/j.carpta.2024.100497

Structure–activity relationship of Cu-based catalysts for the highly efficient CO2 electrochemical reduction reaction

Runzhi An, Xuanqi Chen, Qi Fang, Yuxiao Meng, Xi Li and Yongyong Cao

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1141453

Hydrogen‐Bonded Organic Frameworks as a Carrier for Nanodrugs with Host–Guest Interaction for Smart Wound Dressing Applications

Alieh Moeinipour, Abbas Afkhami and Tayyebeh Madrakian

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202404417

Grand Challenges in Computational Catalysis

Felix Studt

Front. Catal., 2021, 1
DOI: 10.3389/fctls.2021.658965

Mechanism- and Data-Driven Exploration of a Global Descriptor for CO2 Reduction

Xiangou Xu, Yu Cui, Chunjin Ren, Qiang Li, Chongyi Ling and Jinlan Wang

J. Am. Chem. Soc., 2025, 147, 43727
DOI: 10.1021/jacs.5c14012

Assessing the Role of Composition and Size Effects in the Hydrogen Evolution Reaction on NimPdn–m Clusters (n = 13 and 27)

Tiago M. Souza, Henrique A. B. Fonseca, Juarez L. F. Da Silva and Breno R. L. Galvão

ACS Omega, 2025, 10, 45471
DOI: 10.1021/acsomega.5c05544

An efficient approach to compartmentalize double layer effects on kinetics of interfacial proton-electron transfer reactions

Naveen Agrawal, Andrew Jark-Wah Wong, Sharad Maheshwari and Michael J. Janik

Journal of Catalysis, 2024, 430, 115360
DOI: 10.1016/j.jcat.2024.115360

Targeted design of advanced electrocatalysts by machine learning

Letian Chen, Xu Zhang, An Chen, Sai Yao, Xu Hu and Zhen Zhou

Chinese Journal of Catalysis, 2022, 43, 11
DOI: 10.1016/S1872-2067(21)63852-4

Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges

M. Pineda and M. Stamatakis

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0083251

Machine Learning: A New Paradigm in Computational Electrocatalysis

Xu Zhang, Yun Tian, Letian Chen, Xu Hu and Zhen Zhou

J. Phys. Chem. Lett., 2022, 13, 7920
DOI: 10.1021/acs.jpclett.2c01710

Effects of electrolytes on two-electron ORR single-atom catalysis

Shijia Li, Chuqian Xiao, Hongliang Jiang, Yuhang Li and Chunzhong Li

Science Bulletin, 2023, 68, 25
DOI: 10.1016/j.scib.2022.12.019

Opportunities and perspectives of artificial intelligence in electrocatalysts design for water electrolysis

Qing Wang, Lizhen Wu, Qiang Zheng and Liang An

Energy and AI, 2025, 22, 100606
DOI: 10.1016/j.egyai.2025.100606

Tailoring Coordination Microenvironment of Cu(I) in Metal–Organic Frameworks for Enhancing Electroreduction of CO2 to CH4

Ya Zhang, Qiang Zhou, Zhao‐Feng Qiu, Xiao‐Yu Zhang, Jia‐Qi Chen, Yue Zhao, Feng Gong and Wei‐Yin Sun

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202203677

Transition metal-based electrocatalysts for efficient seawater splitting: Recent advances and performance evaluation

Ann Maria Joseph, Ramya J, Young-Rae Cho and Sobin Mathew

International Journal of Hydrogen Energy, 2026, 223, 154318
DOI: 10.1016/j.ijhydene.2026.154318

Smart wound dressings for wound healing

Ruonan Dong and Baolin Guo

Nano Today, 2021, 41, 101290
DOI: 10.1016/j.nantod.2021.101290

A charge calibration strategy for describing the charge transfer during the electrochemical elementary step

Xin-Mao Lv, Sheng-Jie Qian, Hao Cao and Yang-Gang Wang

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0240019

Dynamics of Heterogeneous Catalytic Processes at Operando Conditions

Xiangcheng Shi, Xiaoyun Lin, Ran Luo, Shican Wu, Lulu Li, Zhi-Jian Zhao and Jinlong Gong

JACS Au, 2021, 1, 2100
DOI: 10.1021/jacsau.1c00355

Recent advances in bifunctional dual-sites single-atom catalysts for oxygen electrocatalysis toward rechargeable zinc-air batteries

Xiaoying Xie, Zeyu Zhai, Lishan Peng, Jingbo Zhang, Lu Shang and Tierui Zhang

Science Bulletin, 2023, 68, 2862
DOI: 10.1016/j.scib.2023.10.013

Anion Modulation of Ag‐Imidazole Cuboctahedral Cage Microenvironments for Efficient Electrocatalytic CO2 Reduction

Wenqian Yang, Qijie Mo, Qi‐Ting He, Xiang‐Ping Li, Ziqian Xue, Yu‐Lin Lu, Jie Chen, Kai Zheng, Yanan Fan, Guangqin Li and Cheng‐Yong Su

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202406564

Electrochemical CO2 Reduction to Multicarbon Products on Non‐Copper Based Catalysts

Jiayi Huang, Qianwen Liu, Jianmei Huang, Ming Xu, Wenchuan Lai and Zhiyuan Gu

ChemSusChem, 2025, 18
DOI: 10.1002/cssc.202401173

From 2e− to 4e− pathway in the alkaline oxygen reduction reaction on Au(100): Kinetic circumvention of the volcano curve

Yuke Li, Bing-Yu Liu, Yanxia Chen and Zhi-Feng Liu

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0211477

DFT-assisted low-dimensional carbon-based electrocatalysts design and mechanism study: a review

Yun Han, Hongzhe Xu, Qin Li, Aijun Du and Xuecheng Yan

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1286257

Design of Single Atom Transition Metal‐Doped and N/P/S‐Modified Graphene TM‐N3S‐PC Catalysts for Efficient CO2 Electrocatalytic Reduction: A DFT Study

MeiJie Jiang, XiaoJuan Liang, YaQiong Guo, JianXiong Wang, XiangYang Liu, JiaJia Yang, DongHui Xu, LaiCai Li and LiuXia Liu

Int J of Quantum Chemistry, 2026, 126
DOI: 10.1002/qua.70137

Precise control of CO2 electroreduction pathways over copper foil through regulating the microenvironment between morphology and crystal plane

Weicong Xu, Jun Chen, Chao Liu, Jingyu Xu, Xing Wang, Tao Li, Juan Wang and Rui Xiao

Applied Catalysis B: Environment and Energy, 2025, 363, 124825
DOI: 10.1016/j.apcatb.2024.124825

Anion Modulation of Ag‐Imidazole Cuboctahedral Cage Microenvironments for Efficient Electrocatalytic CO2 Reduction

Wenqian Yang, Qijie Mo, Qi‐Ting He, Xiang‐Ping Li, Ziqian Xue, Yu‐Lin Lu, Jie Chen, Kai Zheng, Yanan Fan, Guangqin Li and Cheng‐Yong Su

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202406564

Facet‐Junction Induced Strong Metal Support Interaction for Enhanced Alkaline Hydrogen Evolution Reaction

Wenqian Shen, Qiang Fu, Chi Shing Tsang, Lok Wing Wong, Xiaodong Zheng, Jiong Zhao and Thuc Hue Ly

Adv Funct Materials, 2025, 35
DOI: 10.1002/adfm.202406708

Redesign chemical processes to substitute the use of fossil fuels: A viewpoint of the implications on catalysis

Gabriele Centi and Siglinda Perathoner

Catalysis Today, 2022, 387, 216
DOI: 10.1016/j.cattod.2021.03.007

Tuning the interfacial reaction environment via pH-dependent and induced ions to understand C–N bonds coupling performance in NO3− integrated CO2 reduction to carbon and nitrogen compounds over dual Cu-based N-doped carbon catalyst

Tianhang Zhou, Chen Shen, Zhenghao Wu, Xingying Lan and Yi Xiao

Journal of Energy Chemistry, 2025, 100, 273
DOI: 10.1016/j.jechem.2024.08.049

Electrolyte-Guided Design of Electroreductive CO Coupling on Copper Surfaces

Sneha A. Akhade, Buddhinie S. Jayathilake, Stephen E. Weitzner, Hannah V. Eshelman, Julie Hamilton, Jeremy T. Feaster, David W. Wakerley, Lei Wang, Sarah Lamaison, Dong Un Lee, Christopher Hahn, Thomas F. Jaramillo, Eric B. Duoss, Sarah E. Baker and Joel B. Varley

ACS Appl. Energy Mater., 2021, 4, 8201
DOI: 10.1021/acsaem.1c01427

Metal termination of Pd(111) enables selective electrochemical nitrogen oxidation reaction under anodic polarization

Jorge Ontaneda, Elizaveta Tcendina and Kai S. Exner

Electrochimica Acta, 2026, 559, 148473
DOI: 10.1016/j.electacta.2026.148473

Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems

Soohaeng Yoo Willow, Amir Hajibabaei, Miran Ha, David ChangMo Yang, Chang Woo Myung, Seung Kyu Min, Geunsik Lee and Kwang S. Kim

Chemical Physics Reviews, 2024, 5
DOI: 10.1063/5.0231265

Multi-metal-variate covalent organic frameworks as redox mediators for indirect electrocatalytic S-S bond construction

Ming Yue, Gang Liu, Yixin Ouyang, Jia-Li Zhang, Jia-Yong Weng, Bingchuan Yang, Xianqiang Huang, Yi-Rong Wang, Yifa Chen and Ya-Qian Lan

Nano Research Energy, 2025, 4, e9120205
DOI: 10.26599/NRE.2025.9120205

Challenges and Opportunities for Renewable Ammonia Production via Plasmon‐Assisted Photocatalysis

Begoña Puértolas, Miguel Comesaña‐Hermo, Lucas V. Besteiro, Margarita Vázquez‐González and Miguel A. Correa‐Duarte

Advanced Energy Materials, 2022, 12
DOI: 10.1002/aenm.202103909

Advancements in dual-atom-site catalysts for electrocatalysis

Pan Zhou, Weidong Ruan, Tieli Zhou and Jingqi Guan

Nano Research, 2026, 19, 94907996
DOI: 10.26599/NR.2025.94907996

2D Materials Bridging Experiments and Computations for Electro/Photocatalysis

Xu Zhang, An Chen, Letian Chen and Zhen Zhou

Advanced Energy Materials, 2022, 12
DOI: 10.1002/aenm.202003841

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

Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultralong Simulation in Lithium-Metal Batteries

Longkun Xu, Wei Shao, Haishun Jin and Qiang Wang

J. Phys. Chem. C, 2023, 127, 24106
DOI: 10.1021/acs.jpcc.3c05522

Multi-scale modeling of the multi-phase flow in water electrolyzers for green hydrogen production

Lizhen Wu, Qing Wang, Wenzhi Li, Mingcong Tang and Liang An

Materials Reports: Energy, 2025, 5, 100356
DOI: 10.1016/j.matre.2025.100356

Nitrate Reduction by NiFe-LDH/CeO2: Understanding the Synergistic Effect between Dual-Metal Sites and Dual Adsorption

Lijing Liu, Kangkang Jia, Wenyang Su, Huaiquan Zhao, Zhenzhen Huang, Guanhua Wang, Weiqiang Fan, Rongxian Zhang and Hongye Bai

Inorg. Chem., 2024, 63, 2756
DOI: 10.1021/acs.inorgchem.3c04266

Partial Coordination‐Perturbed Bi‐Copper Sites for Selective Electroreduction of CO2 to Hydrocarbons

Rui Wang, Jiang Liu, Qing Huang, Long‐Zhang Dong, Shun‐Li Li and Ya‐Qian Lan

Angew Chem Int Ed, 2021, 60, 19829
DOI: 10.1002/anie.202105343

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

Interfacial Micro‐Environment of Electrocatalysis and Its Applications for Organic Electro‐Oxidation Reaction

Yi Liu, Zhihui Yang, Yuqin Zou, Shuangyin Wang and Junying He

Small, 2024, 20
DOI: 10.1002/smll.202306488

Nickel‐Doped Facet‐Selective Copper Nanowires for Activating CO‐to‐Ethanol Electrosynthesis

Xing Zhang, Chongyi Ling, Siyun Ren, Hanchen Xi, Liyao Ji, Jinlan Wang and Jia Zhu

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202413111

Nanostructured Carbon Electrocatalysts for Energy Conversions

Tewodros Asefa, Chaoyun Tang and Maricely Ramírez‐Hernández

Small, 2021, 17
DOI: 10.1002/smll.202007136

Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti3C2 MXenes Electrocatalysts for Nitrogen Reduction Reaction

Ling Meng, Francesc Viñes and Francesc Illas

ACS Catal., 2024, 14, 15429
DOI: 10.1021/acscatal.4c03415

How computations accelerate electrocatalyst discovery

Chongyi Ling, Yu Cui, Shuaihua Lu, Xiaowan Bai and Jinlan Wang

Chem, 2022, 8, 1575
DOI: 10.1016/j.chempr.2022.03.015

Theoretical-experimental synergy towards better understanding of interfacial electron transfer kinetics

Eduardo Laborda

Current Opinion in Electrochemistry, 2022, 34, 101028
DOI: 10.1016/j.coelec.2022.101028

Partial Coordination‐Perturbed Bi‐Copper Sites for Selective Electroreduction of CO2 to Hydrocarbons

Rui Wang, Jiang Liu, Qing Huang, Long‐Zhang Dong, Shun‐Li Li and Ya‐Qian Lan

Angewandte Chemie, 2021, 133, 19982
DOI: 10.1002/ange.202105343

Oxygen Groups Enhancing the Mechanism of Nitrogen Reduction Reaction Properties on Ru- or Fe-Supported Nb2C MXene

Qiaojun Fang, Yijing Gao, Wei Zhang, Fuli Sun, Jinkong Pan, Guilin Zhuang, Shengwei Deng, Zihao Yao and Jianguo Wang

J. Phys. Chem. C, 2021, 125, 14636
DOI: 10.1021/acs.jpcc.1c02477

Regulation of the D‐Band Center Through Ligand Engineering in Silver Cluster‐Based MOFs Enhances Acidic CO2 Electroreduction

Yuan‐Yuan Liu, Xin Wang, Yi‐Zhao Liang, Yu Ma, Bing‐Zi Cai, Yi‐Bo Zhou, Zhan‐Gang Han and Xiao‐Jia Zhao

Angew Chem Int Ed, 2026, 65
DOI: 10.1002/anie.202518779

Electrochemical sensing of caffeic acid on natural biomass-pyrrole-functionalized magnetic biochar (PFMB) as promising SPE material

Imen Abidli, Mohamed Bououdina, Latifa Latrous and Adel Megriche

Microchim Acta, 2025, 192
DOI: 10.1007/s00604-025-07087-z