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RESEARCH PAPER · Journal of Energy Chemistry · 2025

Machine learning accelerates the design and discovery of single-atom catalysts for electrochemical reactions

Shiyan Wang, Chaopeng Liu, Weiyao Hao, Xianjun Zhu, Xianghong Niu, Dongwei Ma, Longlu Wang, Qiang Zhao

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23 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Machine learning accelerates the design and discovery of single-atom catalysts for electrochemical reactionsOriginalDevelopment of a ratiometric N-CDs/RhB fluorescent probe for selective and sensitive detection of arginine and ascorbic acid1Machine Learning-Accelerated Discovery of Dual-Nitrogen-Doped TMN 4 Single-Atom Catalysts with Enhanced 2e - Oxygen Reduction Performance0Commercialization path of data-driven green catalytic technology: the application of machine learning in technology lifecycle management5Polyoxometalate electrocatalysts supported on nickel foam for enhanced oxygen evolution in alkaline media4Design, characterization, and dynamic behavior of atomically dispersed Pt catalysts for water splitting and oxygen reduction: From experimental insights to machine-learning-assisted analysis3Single‐ and Dual‐Atom Configurations in Atomically Dispersed Catalysts for Lithium–Sulfur Batteries6Data driven intelligent research and development of gel electrolyte: Methods, challenges and cutting-edge trends1Preparation methods of single-atom catalysts: a review1Advancing Benzene-to-Phenol Synthesis via Single-Atom Catalysts: Coordination Engineering and Mechanism Insights0Synthesis-driven discovery of high-performance fuels using ultra-high precision graph neural networks0Structure-activity relationship of MXene with different terminal groups for hydrogen evolution reaction based on symbolic regression and interpretable machine learning0Applications of Nanoscale Electrochemical Characterization Techniques in the Oxygen Evolution Reaction0Decoding Interfacial Interactions Governing Organic Compounds Removal: Transfer of Feature Engineering from TiO 2 to Clay Minerals1Feature-center-based quantification of second-coordination-shell effects in carbene-coordinated single-atom catalysts for NRR0Data Ecosystems for Machine‐Learning Assisted Materials Design: Insights From OXD‐Like Nanozyme and ORR Catalysts0Tailoring the electronic configuration of single-atom active centers: From regulation strategies to catalytic applications0Machine learning–assisted inverse design of PEMFC cathode ORR catalysts: A two-level framework from performance targets to device validation0Unveiling asymmetric electronic regulation in CO2RR dual-atom catalysts through physically informed learning0Alumina‐Supported Single‐Atom Catalysts: Rational Design, Synthesis Strategies, and Functional Applications0Data driven low carbon design of FeCo catalysts for ciprofloxacin degradation: Bridging causal machine learning and atomistic insights0Machine learning-accelerated design and screening of dual-nitrogen-doped TMN4 single-atom catalysts with enhanced 2e- oxygen reduction performance0Multiscale-engineered monolithic single-atom cobalt catalysts with micro-channels for self-driven water purification0Integrating machine learning-aided catalyst discovery and process electrification for decarbonizing platform chemicals0

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23 direct citing papers saved.

  1. Development of a ratiometric N-CDs/RhB fluorescent probe for selective and sensitive detection of arginine and ascorbic acid

    Analytical Methods · 2026-01-01

    Chenyu Qi, Jiayu Zhang, Haiyan Qi, Tao Jing, Jun Li, Rui Jie, Jinzhi Yu

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  2. Machine Learning-Accelerated Discovery of Dual-Nitrogen-Doped TMN 4 Single-Atom Catalysts with Enhanced 2e - Oxygen Reduction Performance

    SSRN Electronic Journal · 2026-01-01

    Yinan Liu, Huanhuan Li, Ning Ma, Yinyan Gong, Lengyuan Niu, Can Li

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  3. Commercialization path of data-driven green catalytic technology: the application of machine learning in technology lifecycle management

    Environmental Research · 2026-02-08

    Tingfa Zhou, Chao Hu

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  4. Polyoxometalate electrocatalysts supported on nickel foam for enhanced oxygen evolution in alkaline media

    Polyoxometalates · 2026-02-14

    Zonish Zeb, Nisar Khan, Zheyu Wei, Yuanyuan Li, Ruili Gao, Yanfei Wang, Yichao Huang, Lubin Ni

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  5. Design, characterization, and dynamic behavior of atomically dispersed Pt catalysts for water splitting and oxygen reduction: From experimental insights to machine-learning-assisted analysis

    Chemical Physics Reviews · 2026-03-01

    Shuai Kang, Wendi Yang, Huan Li, Ziming Zhao, Wenqiang Lu, Longxing Su

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  6. Single‐ and Dual‐Atom Configurations in Atomically Dispersed Catalysts for Lithium–Sulfur Batteries

    Advanced Functional Materials · 2026-03-18

    Haoyang Xu, Zhenfeng Li, Yue Fei, Ali Mohammadi, Ge Li

    Read original paper ↗ ·

  7. Data driven intelligent research and development of gel electrolyte: Methods, challenges and cutting-edge trends

    Green Energy & Environment · 2026-04-01

    Yuanchuan Ren, Renjie Huang, Shiyong Zhao, Xuejun Zhu, Yuhang Lin, Tingfeng Su, Cheng Wang, Nanqi Ren

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  8. Preparation methods of single-atom catalysts: a review

    Surface Science and Technology · 2026-04-15

    Erlong Liu, Xiaomeng Lv, Wanting Zhou, Keke Shen, Minna Gao, Zichen Liu, Zihang Xie

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  9. Advancing Benzene-to-Phenol Synthesis via Single-Atom Catalysts: Coordination Engineering and Mechanism Insights

    Industrial & Engineering Chemistry Research · 2026-06-09

    Wanyu Zhang, Ruiting Ni, X Wang, Yanyun Wang, Danhong Shang, Yan Zhang, Yu Ting Zhou, Fu Yang

    Read original paper ↗ ·

  10. Synthesis-driven discovery of high-performance fuels using ultra-high precision graph neural networks

    Journal of Energy Chemistry · 2026-06-16

    Mengxian Yu, Kang Xue, Minhua Ai, Chengxiang Shi, Ruijie Gao, Zhen‐Feng Huang, Xiangwen Zhang, Lun Pan, Ji‐Jun Zou

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  11. Structure-activity relationship of MXene with different terminal groups for hydrogen evolution reaction based on symbolic regression and interpretable machine learning

    Journal of Energy Chemistry · 2026-07-03

    Dezheng Guo, Qiwen Pan, Quangang Xia, Yuan Gao

    Read original paper ↗ ·

  12. Applications of Nanoscale Electrochemical Characterization Techniques in the Oxygen Evolution Reaction

    Small Methods · 2026-07-22

    Qingling Chen, Panpan Li, Zhaoyu Jin

    Read original paper ↗ ·

  13. Decoding Interfacial Interactions Governing Organic Compounds Removal: Transfer of Feature Engineering from TiO 2 to Clay Minerals

    Langmuir · 2026-08-08

    Cheng Fu, Chen-Chen Zhao, Qiantu Tao, Yu Zhang, Xiaocheng Zhou, Chenyang Zhang, Wei Ji, Su Jing, Jing Ma

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  14. Feature-center-based quantification of second-coordination-shell effects in carbene-coordinated single-atom catalysts for NRR

    Applied Surface Science · 2026-08-18

    Daifei Ye, Shijin Liu, Dian Zheng, Wenming Lu, Wei Liu, Tianding Hu, Jing Xu

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  15. Data Ecosystems for Machine‐Learning Assisted Materials Design: Insights From OXD‐Like Nanozyme and ORR Catalysts

    Small · 2026-08-27

    Juan Zhang, Zhenyang Gao, Liang Zhang, Kong Chen, Yuen Shing Wu

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  16. Tailoring the electronic configuration of single-atom active centers: From regulation strategies to catalytic applications

    Renewable and Sustainable Energy Reviews · 2026-08-29

    Zhihan Li, Ruixue Xiong, Jiayuan Li, Jie Liang, Hou Wang, Jiayin Guo, Xingzhong Yuan, Zhifeng Liu, Haoyun Chen, Longbo Jiang

    Read original paper ↗ ·

  17. Machine learning–assisted inverse design of PEMFC cathode ORR catalysts: A two-level framework from performance targets to device validation

    International Journal of Hydrogen Energy · 2026-08-30

    Jieqiong Hu, Shu Ji, Fuxiang Guan, 方继恒, Yunyan Li, Ling Tang, Pengda Dong

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  18. Unveiling asymmetric electronic regulation in CO2RR dual-atom catalysts through physically informed learning

    Journal of Energy Chemistry · 2026-09-01

    Xi Shen, Peng Zhao, Wenxue Zhang, Cheng He

    Read original paper ↗ ·

  19. Alumina‐Supported Single‐Atom Catalysts: Rational Design, Synthesis Strategies, and Functional Applications

    ChemSusChem · 2026-09-15

    Krishnaveni S. Binu, Muhammed Shanif, Jubi John, Unnikrishnan Nair Saraswathy Hareesh

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  20. Data driven low carbon design of FeCo catalysts for ciprofloxacin degradation: Bridging causal machine learning and atomistic insights

    Separation and Purification Technology · 2026-09-23

    Shengwen Zhou, Rui Yang, Chenran Zhou, Guixian Zhu, Xingwu Lu, Xiuwen Cheng

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  21. Machine learning-accelerated design and screening of dual-nitrogen-doped TMN4 single-atom catalysts with enhanced 2e- oxygen reduction performance

    Applied Surface Science · 2026-09-24

    Yinan Liu, HuanHuan Li, Ning Ma, Gong Yinyan, Lengyuan Niu, Can Li

    Read original paper ↗ ·

  22. Multiscale-engineered monolithic single-atom cobalt catalysts with micro-channels for self-driven water purification

    Applied Catalysis B: Environmental · 2026-09-25

    Tianyin Chen, Ni Yan, Tengfei Ren, Liankai Gu, Xia Huang, Kajia Wei, Xiaoyuan Zhang

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  23. Integrating machine learning-aided catalyst discovery and process electrification for decarbonizing platform chemicals

    Chemical Papers · 2026-10-12

    Tahseen Hameed Khlaif

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