Nitrogen reduction reaction energy and pathways in metal-zeolites: deep learning and explainable machine learning with local acidity and hydrogen bonding features

Yuming Gu, Qin Zhu, Ziteng Liu, Cheng Fu, Jiayue Wu, Qiang Zhu, Qingqing Jia and Jing Ma

J. Mater. Chem. A, 2022, 10, 14976
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Zinc-induced polycrystalline transformation of high-entropy fluorides and derived regulatory mechanisms for bifunctional oxygen electrocatalysis

Gang Wang, Hao Chi, Yang Feng, Jie Fan, Nanping Deng, Weimin Kang and Bowen Cheng

J. Mater. Chem. A, 2024, 12, 19109
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Effects of intermetal distance on the electrochemistry-induced surface coverage of M–N–C dual-atom catalysts

Weijie Yang, Zhenhe Jia, Liugang Chen, Binghui Zhou, Di Zhang, Yulan Han, Zhengyang Gao and Hao Li

Chem. Commun., 2023, 59, 10761
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The oxygen evolution reaction on cobalt atom embedded nitrogen doped graphene electrocatalysts: a density functional theory study

Meijing Liao, Bing Zhao, Guangsong Zhang, Junhao Peng, Yuexing Zhang, Bin Liu and Xinfang Wang

Phys. Chem. Chem. Phys., 2024, 26, 14079
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Research progress of asymmetrically coordinated single-atom catalysts for electrocatalytic reactions

Wenjing Xu, Hao Tang, Hongfei Gu, Hongyan Xi, Pengfei Wu, Benliang Liang, Qingqing Liu and Wenxing Chen

J. Mater. Chem. A, 2022, 10, 14732
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Demagnetization-driven enhancement of electrochemical nitrogen reduction on two-dimensional magnetic transition metal borides

Shiyao Wang, Chunmei Ma, Yurong An and Junjie Wang

J. Mater. Chem. A, 2025, 13, 34721
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Theoretical investigation on hydrogenation of dinitrogen triggered by singly dispersed bimetallic sites

Xue-Lu Ma, Yue Yang, Le-Min Xu, Hai Xiao, Wen-Zhi Yao and Jun Li

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Strain engineering in the oxygen reduction reaction and oxygen evolution reaction catalyzed by Pt-doped Ti2CF2

Ninggui Ma, Na Li, Tairan Wang, Xinyao Ma and Jun Fan

J. Mater. Chem. A, 2022, 10, 1390
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Pore-edge graphitic nitride-dominant hierarchically porous carbons for boosting oxygen reduction catalysis

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Sustainable Energy Fuels, 2024, 8, 2050
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Atomically precise copper nanoclusters as a potential catalyst for the electrochemical oxygen evolution reaction

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J. Mater. Chem. A, 2023, 11, 24754
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Single atoms (Pt, Ir and Rh) anchored on activated NiCo LDH for alkaline hydrogen evolution reaction

Binbin Fan‡, Haozhi Wang‡, Xiaopeng Han, Yida Deng and Wenbin Hu

Chem. Commun., 2022, 58, 8254
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Machine learning for design principles for single atom catalysts towards electrochemical reactions

Mohsen Tamtaji, Hanyu Gao, Md Delowar Hossain, Patrick Ryan Galligan, Hoilun Wong, Zhenjing Liu, Hongwei Liu, Yuting Cai, William A. Goddard and Zhengtang Luo

J. Mater. Chem. A, 2022, 10, 15309
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Elevated temperature-driven coordinative reconstruction of an unsaturated single-Ni-atom structure with low valency on a polymer-derived matrix for the electrolytic oxygen evolution reaction

Rahul Patil, Anubha Rajput, Babasaheb M. Matsagar, Norman C. R. Chen, Masaki Ujihara, Rahul R. Salunkhe, Praveen Yadav, Kevin C.-W. Wu, Biswarup Chakraborty and Saikat Dutta

Nanoscale, 2024, 16, 7467
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Emerging graphene derivatives as active 2D coordination platforms for single-atom catalysts

Vítězslav Hrubý, Dagmar Zaoralová, Miroslav Medveď, Aristeidis Bakandritsos, Radek Zbořil and Michal Otyepka

Nanoscale, 2022, 14, 13490
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Unlocking the potential: machine learning applications in electrocatalyst design for electrochemical hydrogen energy transformation

Rui Ding, Junhong Chen, Yuxin Chen, Jianguo Liu, Yoshio Bando and Xuebin Wang

Chem. Soc. Rev., 2024, 53, 11390
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Fast identification of the stability of atomically dispersed bi-atom catalysts using a structure descriptor-based model

Danyang Li, Haoxiang Xu, Jiqin Zhu and Dapeng Cao

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Data-driven design of electrocatalysts: principle, progress, and perspective

Shan Zhu, Kezhu Jiang, Biao Chen and Shijian Zheng

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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
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In situ coating of a N, S co-doped porous carbon thin film on carbon nanotubes as an advanced metal-free bifunctional oxygen electrocatalyst for Zn–air batteries

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Doped MXene combinations as highly efficient bifunctional and multifunctional catalysts for water splitting and metal–air batteries

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Electrochemical reactions catalyzed by carbon dots from computational investigations: functional groups, dopants, and defects

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A high-entropy atomic environment converts inactive to active sites for electrocatalysis

Han Zhu, Shuhui Sun, Jiace Hao, Zechao Zhuang, Songge Zhang, Tongde Wang, Qi Kang, Shuanglong Lu, Xiaofan Wang, Feili Lai, Tianxi Liu, Guohua Gao, Mingliang Du and Dingsheng Wang

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Breaking the CO bridge trap: boron–transition-metal trimer clusters for efficient C–C coupling in CO2 reduction

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Two-dimensional MN4 materials as effective multifunctional electrocatalysts for the hydrogen-evolution, oxygen-evolution, and oxygen-reduction reactions

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Synergetic catalysis of p–d hybridized single-atom catalysts: first-principles investigations

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Effective construction of a B and N co-doped 3D porous carbon metal-free oxygen reduction reaction catalyst by a secondary pyrolysis strategy

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Microcosmic modulation of the Co–N bonding structure improves the multi-functional electrocatalytic performance

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Redox-inactive metal single-site molecular complexes: a new generation of electrocatalysts for oxygen evolution?

Tímea Benkó, Dávid Lukács, Krisztina Frey, Miklós Németh, Márta M. Móricz, Dongyu Liu, Éva Kováts, Nóra V. May, Lionel Vayssieres, Mingtao Li and József S. Pap

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Surface enrichment of iridium on IrCo alloys for boosting hydrogen production

Ngoc Kim Dang, Muhammad Umer, Pandiarajan Thangavel, Siraj Sultan, Jitendra N. Tiwari, Jong Hoon Lee, Min Gyu Kim and Kwang S. Kim

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Transition metal single atom embedded GaN monolayer surface for efficient and selective CO2 electroreduction

Muhammad Umer, Sohaib Umer, Rohit Anand, Jinhong Mun, Mohammad Zafari, Geunsik Lee and Kwang S. Kim

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Coordination effects on the binding of late 3d single metal species to cyanographene

Róbert Průcha, Vítězslav Hrubý, Dagmar Zaoralová, Eva Otyepková, Veronika Šedajová, Jan Kolařík, Radek Zbořil, Miroslav Medved’ and Michal Otyepka

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Machine-learning-accelerated screening of single metal atoms anchored on MnPS3 monolayers as promising bifunctional oxygen electrocatalysts

Xinyi Li, Shiru Lin, Tingyu Yan, Zhongxu Wang, Qinghai Cai and Jingxiang Zhao

Nanoscale, 2023, 15, 11616
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Computational screening of M1/PW12O40 single-atom electrocatalysts for water splitting and oxygen reduction reactions

Shamraiz Hussain Talib, Babar Ali, Sharmarke Mohamed, Xue-Lian Jiang, Khalil Ahmad, Ahsanulhaq Qurashi and Jun Li

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Boosting the catalytic performance of metalloporphyrin-based covalent organic frameworks via coordination engineering for CO2 and O2 reduction

Zhixin Ren, Ke Gong, Bo Zhao, Shi-Lu Chen and Jing Xie

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Structural rule of N-coordinated single-atom catalysts for electrochemical CO2 reduction

Zhenxin Lou, Wenjing Li, Haiyang Yuan, Yu Hou, Huagui Yang and Haifeng Wang

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Machine learning-driven breakthroughs in water electrolysis and supercapacitors

Diab Khalafallah, Fuming Lai, Hao Huang, Jue Wang, Xiaoqing Wang, Shengfu Tong and Qinfang Zhang

Mater. Chem. Front., 2025, 9, 2322
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Single-atom catalysts supported on a hybrid structure of boron nitride/graphene for efficient nitrogen fixation via synergistic interfacial interactions

Mohammad Zafari, Rohit Anand, Arun S. Nissimagoudar, Miran Ha, Geunsik Lee and Kwang S. Kim

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Synergetic effect between non-metals and dual metal catalysts for nitrogen reduction reaction

Ji Zhang, Weisong Yang and Chenghua Sun

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Theoretically revealing the activity origin of the hydrogen evolution reaction on carbon-based single-atom catalysts and finding ideal catalysts for water splitting

Yiran Wang, Xiaoya Huang, Hanwei Fu and Jiaxiang Shang

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The rational design of high-performance graphene-based single-atom electrocatalysts for the ORR using machine learning

Ziqiang Chen, Hexiang Qi, Haohao Wang, Caiwei Yue, Yangqiu Liu, Zuoyin Yang, Min Pu and Ming Lei

Phys. Chem. Chem. Phys., 2023, 25, 18983
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Dual-metal atom incorporated N-doped graphenes as oxygen evolution reaction electrocatalysts: high activities achieved by site synergies

Cunjin Zhang, Shuaibo Qin, Bo Li and Peng Jin

J. Mater. Chem. A, 2022, 10, 8309
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A generalized model for estimating adsorption energies of single atoms on doped carbon materials

Maria G. Minotaki, Julian Geiger, Andrea Ruiz-Ferrando, Albert Sabadell-Rendón and Núria López

J. Mater. Chem. A, 2024, 12, 11049
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Fe, Cu dual-metal single atom catalyst on commercial carbon black for efficient oxygen reduction reaction

Hongzhou Yang, He Huang, Qing Wang, Lu Shang, Tierui Zhang and Shouguo Wang

J. Mater. Chem. A, 2023, 11, 6191
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Machine learning assisted high-throughput screening of transition metal single atom based superb hydrogen evolution electrocatalysts

Muhammad Umer, Sohaib Umer, Mohammad Zafari, Miran Ha, Rohit Anand, Amir Hajibabaei, Ather Abbas, Geunsik Lee and Kwang S. Kim

J. Mater. Chem. A, 2022, 10, 6679
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Synergistic effect of Co catalysts with atomically dispersed CoNx active sites on ammonia borane hydrolysis for hydrogen generation

Pui-Ching Poon, Yuanhao Wang, Weiqun Li, Dawson Wai-Shun Suen, William Wai Yan Lam, Denise Zi Jing Yap, B. Layla Mehdi, Jun Qi, Xiao-Ying Lu, Eugene Yin Cheung Wong, Chunzhen Yang and Chi-Wing Tsang

J. Mater. Chem. A, 2022, 10, 5580
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The transition metal doped B cluster (TM4B18) as catalysis for nitrogen fixation

Xingzi Fang, Xiaowei Yang and Haifeng Wang

Molecular Catalysis, 2023, 539, 113031
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Supports promote single-atom catalysts toward advanced electrocatalysis

Hui Xu, Yitao Zhao, Qing Wang, Guangyu He and Haiqun Chen

Coordination Chemistry Reviews, 2022, 451, 214261
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A Synthesis Strategy of Double-Atom Catalysts on a Carbon Surface

Lianping Wu and Teng Li

J. Phys. Chem. C, 2022, 126, 13520
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High-performance screening of carbon-nitride single-atom catalysts for oxygen electrode reaction in rechargeable metal–air batteries

Yahui Li, Yingjie Feng, Desheng Zheng, Xiuyun Zhao, Yue Zhou, Xiaoyue Fu and Xin Chen

Chemical Engineering Journal, 2023, 476, 146753
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Construction of amorphous/crystalline heterointerfaces for enhanced electrochemical processes

Binbin Jia, Baohong Zhang, Zhi Cai, Xiuyi Yang, Lidong Li and Lin Guo

eScience, 2023, 3, 100112
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Research Advances of Non-Noble Metal Catalysts for Oxygen Evolution Reaction in Acid

Zhenwei Yan, Shuaihui Guo, Zhaojun Tan, Lijun Wang, Gang Li, Mingqi Tang, Zaiqiang Feng, Xianjie Yuan, Yingjia Wang and Bin Cao

Materials, 2024, 17, 1637
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Enhancing HER catalyst screening of modified MXenes through DFT and machine learning integration

Hui Xu, Wenhao Lv, Shaojie Yang, Shuna Yang, Yawei Liu and Feng Huo

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Iron Single-Atom Catalysts Anchored on Defect-Engineered N-Doped Graphene Reveal an Interplay between CO2 Reduction Activity and Stability

Dagmar Zaoralová, Rostislav Langer and Michal Otyepka

ACS Sustainable Chem. Eng., 2025, 13, 8319
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Coordination confinement pyrolysis to hollow sea urchin shaped composite with embedded ultrasmall Co/Ni alloy for overall water splitting

Xiaoyu Wang, Qingqing Li, Jinsong Hu, Chuihui Zhou, Sixin Yang and Xinhua Huang

International Journal of Hydrogen Energy, 2022, 47, 3699
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Descriptor for metal complex stability: synergistic effects of support, metal, and environmental conditions

Xu-Ting Chai, Mengru Li, Li Feng, Jin-Xun Liu and Wei-Xue Li

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Machine Learning for Accelerating Energy Materials Discovery: Bridging Quantum Accuracy with Computational Efficiency

Kwang S. Kim

Advanced Energy Materials, 2026, 16
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Al‐Doping Driven Suppression of Capacity and Voltage Fadings in 4d‐Element Containing Li‐Ion‐Battery Cathode Materials: Machine Learning and Density Functional Theory

Miran Ha, Amir Hajibabaei, Dong Yeon Kim, Aditya Narayan Singh, Jeonghun Yun, Chang Woo Myung and Kwang S. Kim

Advanced Energy Materials, 2022, 12
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Boron doping-induced polar electric field facilitates terminal oxygen activation for selective singlet oxygen generation toward efficient pollutant removal

Xiuding Shi, Qian Zhang, Jiefeng Xiao, Han Feng, Yuhao Lu and Junming Hong

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Machine Learning Aided Interpretable Approach for Single Nucleotide-Based DNA Sequencing using a Model Nanopore

Milan Kumar Jena, Diptendu Roy and Biswarup Pathak

J. Phys. Chem. Lett., 2022, 13, 11818
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Unveiling the Aggregation of M−N−C Single Atoms into Highly Efficient MOOH Nanoclusters during Alkaline Water Oxidation

Shanshan Lu, Zhipu Zhang, Chuanqi Cheng, Bin Zhang and Yanmei Shi

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Roles of coordination combinations in the performance and application of Pd 1/C 3N single-atom catalysts: A design for multifunctional catalysts from first-principles

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Theoretical investigation of HER/OER/ORR catalytic activity of single atom-decorated graphyne by DFT and comparative DOS analyses

Mingming Guo, Mingjuan Ji and Wei Cui

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Single‐Atom Heterogeneous Catalysts: Human‐ and AI‐Driven Platform for Augmented Designs, Analytics and Reality‐Enabled Manufacturing

Lei Cheng, Yawen Tang, Kostya (Ken) Ostrikov and Quanjun Xiang

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Regulating the catalytic active sites of Pd single atom to achieve efficient water splitting

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First-principles screening of Pt doped Ti2CNL (N = O, S and Se, L = F, Cl, Br and I) as high-performance catalysts for ORR/OER

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Coordination-tailored d-Orbital Occupancy: A Catalytic Descriptor for Single-atom Electrocatalysts in Oxygen Reduction Reaction

Hui Yang, Lei Tao and Shixuan Du

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Heteroatom doping regulates the catalytic performance of single-atom catalyst supported on graphene for ORR

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Recent advances in MXene as electrocatalysts for sustainable energy generation: A review on surface engineering and compositing of MXene

Himadri Tanaya Das, Tamilarasan Elango Balaji, Swapnamoy Dutta, Nigamananda Das and Thandavarayan Maiyalagan

Intl J of Energy Research, 2022, 46, 8625
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Theoretical tuning of local coordination environment of metal-nitrogen doped carbon catalysts for selective chlorine-evolution reaction

Seokhyun Choung, Heejae Yang, Jinuk Moon, Wongyu Park, Hyeokjoon June, Chaesung Lim and Jeong Woo Han

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Tuning ORR Activity of N-Doped Biphenylene-Based Single-Atom Catalysts via DFT and Machine Learning Synergy

Yuejiao Yang, Xiaopei Hu, Yipin Lv, Rongwei Ma, Xinru Wei, Hyun Woo Kim, Jin Yong Lee and Baotao Kang

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Role of aluminum doping in enhancing high-temperature stability of lithium-rich cathodes

Min-Ho Kim, Aditya Narayan Singh, Miran Ha, Wang Geun Lee, Saeed Pourasad, Abhishek Meena, Haeseong Jang, Jeongwoo Seo, Jaehyun Park, Seok Ju Kang, Kyung-Wan Nam, Tae Joo Shin, Hyun-Wook Lee and Kwang S. Kim

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Computational Engineering of Non‐van der Waals 2D Magnetene for Enhanced Oxygen Evolution and Reduction Reactions

Pedro Guerra Demingos, Zhiwen Chen, Xiang Ni and Chandra Veer Singh

ChemSusChem, 2025, 18
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Structural tailoring of metal-coordinated salen-tetraphenylethene-based conjugated microporous polymers for superior active alkaline oxygen evolution electrocatalysis

Yang‐Chin Kao, Tapomay Mondal, Wei-Hsuan Chang, Mohamed Gamal Mohamed and Shiao-Wei Kuo

International Journal of Hydrogen Energy, 2025, 173, 151390
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Metal-solvent interaction contribution on voltage for metal ion battery: An interpretable machine learning approach

Souvik Manna, Surya Sekhar Manna, Sandeep Das and Biswarup Pathak

Electrochimica Acta, 2023, 467, 143148
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Curvature effects regulate the catalytic activity of Co@N4-doped carbon nanotubes as bifunctional ORR/OER catalysts

Ninggui Ma, Yaqin Zhang, Yuhang Wang, Jun Zhao, Bochun Liang, Yu Xiong, Shuang Luo, Changxiong Huang and Jun Fan

Journal of Colloid and Interface Science, 2024, 654, 1458
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Built‐In Electric Field Mediated High‐Entropy Transition Metal Heterojunction on Carbonized Wood Fiber for Industrial Oxygen Evolution Reaction with Enhanced Efficiency and Durability

Wenqing Jia, Heping Luo, Jixin Peng, Huaifei Liu, Sha Chen, Xinmin Zhang, Han Xu, Yan Qing and Yiqiang Wu

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Decoding Both DNA and Methylated DNA Using a MXene-Based Nanochannel Device: Supervised Machine-Learning-Assisted Exploration

Sneha Mittal, Souvik Manna, Milan Kumar Jena and Biswarup Pathak

ACS Materials Lett., 2023, 5, 1570
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The rational co-doping strategy of transition metal and non-metal atoms on g-CN for highly efficient hydrogen evolution by DFT and machine learning

Yu Yang, Xin Zhao, Tianyun Liu, Yuefei Zhang, Yuanjun Hu, Xuefei Liu, Gang Wang, Degui Wang, Jinshun Bi, Zijiang Luo, Wentao Wang, Shenbo Yang and Wenjun Xiao

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Structural, electronic, and transport properties of 1D Ta2Ni3Se8 semiconducting material

You Kyoung Chung, Jiho Jeon, Junho Lee, Jae-Young Choi and Joonsuk Huh

Applied Physics Letters, 2022, 120
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Atomic ternary-doped MnCoZn-N-C for efficient oxygen electroreduction

Xuexia Zhang, Kewen Du, He Wang, Zongge Li and Guoxin Zhang

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Ensemble atomic sites for acidic oxygen evolution: mechanisms, atomic engineering, and AI-assisted screening

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Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS3/GeSe Heterostructure

Xue-Qing Wan, Chuan-Lu Yang, Xiao-Hu Li, Mei-Shan Wang and Xiao-Guang Ma

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Construction of Co4 Atomic Clusters to Enable Fe−N4 Motifs with Highly Active and Durable Oxygen Reduction Performance

Ali Han, Wenming Sun, Xin Wan, Dandan Cai, Xijun Wang, Feng Li, Jianglan Shui and Dingsheng Wang

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Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts

Dantong Zhang, Qi Zhang, Chao Peng, Zhi Long, Guilin Zhuang, Denis Kramer, Sridhar Komarneni, Chunyi Zhi and Dongfeng Xue

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Coordination Engineering in Zirconium–Nitrogen-Functionalized Materials for N2 Reduction: A First-Principles Simulation

Jianpeng Guo, Hao Luo, Qinfu Zhao, Bingbing Suo, Bo Zhou, Haiyan Zhu, Zhiyong Zhang and Qi Song

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Machine Learning-Predicted Ternary Molybdenum Chalcogenophosphides for High-Efficiency Hydrogen Evolution Catalysis

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High‐Throughput Screening of Electrocatalysts for Nitrogen Reduction Reactions Accelerated by Interpretable Intrinsic Descriptor

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The activity origin of two-dimensional MN4-contained periodical macrocyclic structures towards electro-catalytic hydrogen evolution

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