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RESEARCH PAPER · Journal of Materials Informatics · 2025

AI in single-atom catalysts: a review of design and applications

Qijun Yu, Ninggui Ma, Chihon Leung, Han Liu, Yang Ren, Zhanhua Wei

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AI in single-atom catalysts: a review of design and applicationsOriginalMachine Learning-Assisted Activation of Lattice Oxygen in Fe-Co3o4 Catalysts for Boosting Electrocatalytic Oxygen Evolution Reaction in Acidic Conditions0Unveiling high-efficiency catalysis for CO oxidation on double-atom catalysts supported by defective boron nitride: A first-principles investigation0Accelerating the screening of catalysts for hydrogen evolution reaction in graphene materials based on DFT calculations and machine learning5Machine learning-enabled optoelectronic material discovery: a comprehensive review31Electrosynthesis of value-added chemicals: Challenges from laboratory research to industrial application8Engineering Active Sites in Single-Atom Catalysts for Enhanced Oxygen Reduction Reaction: Strategies and Outlook25Optimize the quantum yield of G‐quartet‐based circularly polarized luminescence materials via active learning strategy‐BgoFace4Strategies of modulating the microenvironment of catalytic sites for enhanced C–C coupling in photo–/electro–catalytic CO2 reduction21Cutting-edge innovations and sustainable catalysts for fuel cells and electrolyzers: a comprehensive review3Past, present, prospect: AI‐driven evolution of low‐dimensional material design for sustainable environmental solutions16Artificial intelligence in materials science and chemistry: Past, present and future trajectories9Impact of distance effect on synergistic interactions in Fe–N–C single-atom and cluster coupled catalysts: A density functional theory study2NiX (X= Co, Cr, Cu, Fe, Ni, Mn, Ti, V) co-doped N6-graphene as efficient trifunctional electrocatalyst for the HER, OER and ORR: A density functional theory study2Enhancing microenvironment screening of LDH-based single-atom catalysts for hydrogen evolution reaction through DFT and deep learning integration0Integrating artificial intelligence with electrochemical science for advanced energy storage9Atomic Level Surface Tuning of High-Performance Cobalt Single Atom Electrocatalysts for ORR: From Active Sites to Nanostructures3A Review of Graphene-Based Electrocatalysts for Methanol and Hydrogen Oxidation: Design Strategies, Performance, and Prospects4Design, characterization, and dynamic behavior of atomically dispersed Pt catalysts for water splitting and oxygen reduction: From experimental insights to machine-learning-assisted analysis3Unlocking the Potential of Heterogeneous Single‐Atom Catalysts for Renewable Energy Systems: From Foundation to Application2Advances in heterostructured and atomically dispersed metallic carbon catalysts for efficient oxygen reactions in zinc–air batteries10Machine learning-assisted design of carbon nanotube-based single-atom catalysts for hydrogen evolution reaction2Data-Driven Synthesis Prediction of Single-Atom Catalysts for Decarbonization and Pollution Abatement Using a Transformer-Based Framework1Multi-field-enhanced photocatalysis and electrocatalysis for energy and environment application1Explainable AI in Electrocatalysis and Photocatalysis: From Catalyst Design to Mechanistic Insights7Review on Data Science Models Used in Diagnosis of Polymer Electrolyte Membrane Fuel Cells0Single-Atom Catalysts for Ethanol Conversion0New Frontiers in Single-Atom Catalysis: Active-Site Dynamics and AI-Enabled Design1Machine Learning/Artificial Intelligence-Driven Optimization of Photocatalytic Systems for Water Depollution and Antibacterial Applications0

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  1. Machine Learning-Assisted Activation of Lattice Oxygen in Fe-Co3o4 Catalysts for Boosting Electrocatalytic Oxygen Evolution Reaction in Acidic Conditions

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  2. Unveiling high-efficiency catalysis for CO oxidation on double-atom catalysts supported by defective boron nitride: A first-principles investigation

    Journal of environmental chemical engineering · 2025-04-12

    Ratchadaree Intayot, Siriporn Jungsuttiwong

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  3. Accelerating the screening of catalysts for hydrogen evolution reaction in graphene materials based on DFT calculations and machine learning

    Molecular Catalysis · 2025-04-25

    Zikai Xiong, Shengjun Huo, Wanglai Cen, Jikun Feng, Jiahao Zeng, Meiling Hou, Yu Liu

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  4. Machine learning-enabled optoelectronic material discovery: a comprehensive review

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    Yu Shu, Naihua Miao, Rize Li, Yucheng Lin, Siyu Han, Jian Xin Zhou, Zhimei Sun

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  5. Electrosynthesis of value-added chemicals: Challenges from laboratory research to industrial application

    CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) · 2025-06-01

    Li-Li Zhang, Zhen Ping Zhou

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  6. Engineering Active Sites in Single-Atom Catalysts for Enhanced Oxygen Reduction Reaction: Strategies and Outlook

    ACS Energy Letters · 2025-07-13

    Xuanzhao Lu, Ziliang Wang, Baozhen Yuan, Linan Zhu, Meikun Shen, Dan Du, Yang Zhou, Wenlei Zhu, Yuehe Lin

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  7. Optimize the quantum yield of G‐quartet‐based circularly polarized luminescence materials via active learning strategy‐BgoFace

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    Tianliang Li, Lifei Chen, Bin Cao, Siyuan Liu, Lixing Lin, Zeyu Li, Yingying Chen, Zhenzhen Li, Tong‐Yi Zhang, Lingyan Feng

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  8. Strategies of modulating the microenvironment of catalytic sites for enhanced C–C coupling in photo–/electro–catalytic CO2 reduction

    Coordination Chemistry Reviews · 2025-08-12

    Huanhuan Liu, Kangjie Gao, Aolin Hua, Lei Li, Chao Cheng, Yong Ming Hu

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  9. Cutting-edge innovations and sustainable catalysts for fuel cells and electrolyzers: a comprehensive review

    Fuel · 2025-09-18

    Amani Chrouda, Ahlam Almoteiry, Nouf K. AL‐Saleem, Khalifa Slimi, Hakan Fehmi Oztop

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  10. Past, present, prospect: AI‐driven evolution of low‐dimensional material design for sustainable environmental solutions

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    Bo-Ru Su, Jianqiao Liu, Dan Zhao, Di Wu, Chuqiao Hu, Peilun Qiu, Yanan Zhang, Ce Fu, Qianru Zhang

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  11. Artificial intelligence in materials science and chemistry: Past, present and future trajectories

    Materials Today Chemistry · 2025-10-01

    Etinosa Osaro, Nell Karpinski, Sonia Alornyo, Joshua O. Ighalo

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  12. Impact of distance effect on synergistic interactions in Fe–N–C single-atom and cluster coupled catalysts: A density functional theory study

    International Journal of Hydrogen Energy · 2025-10-25

    Xuwen Li, Qingcheng Liu, Qingcheng Liu, Ruina Li, Hua Yue, Yang Meng

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  13. NiX (X= Co, Cr, Cu, Fe, Ni, Mn, Ti, V) co-doped N6-graphene as efficient trifunctional electrocatalyst for the HER, OER and ORR: A density functional theory study

    International Journal of Hydrogen Energy · 2025-12-18

    Meiling Hou, Zhiwei Xiong, Jiayi Li, Xiaoyan Liu, Yu Meng, Xin Zhang

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  14. Enhancing microenvironment screening of LDH-based single-atom catalysts for hydrogen evolution reaction through DFT and deep learning integration

    Journal of Materials Chemistry A · 2026-01-01

    Shihang Lu, Aijuan Han, Xiaoguang Hu, Xuwei Liu, Dianhai Yu, Xiang Yang, Junfeng Liu, Junfeng Liu

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  15. Integrating artificial intelligence with electrochemical science for advanced energy storage

    Journal of Energy Storage · 2026-01-12

    А.А. Китык, Viliam Pavlik, Miroslav Hnatko

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  16. Atomic Level Surface Tuning of High-Performance Cobalt Single Atom Electrocatalysts for ORR: From Active Sites to Nanostructures

    ACS Applied Energy Materials · 2026-01-23

    Laiba Farhad, Fatima Nasim, Muhammad Arif Nadeem, Guobao Xu

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  17. A Review of Graphene-Based Electrocatalysts for Methanol and Hydrogen Oxidation: Design Strategies, Performance, and Prospects

    Energy & Fuels · 2026-02-19

    Nurain Najihah Alias, Muhammad Aniq Shazni Mohammad Haniff, Husniyah Aliyah Lutpi, Muhammad Haris Azlan, Norazuwana Shaari, Wai Yin Wong, Siti Hasanah Osman

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  18. 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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  19. Unlocking the Potential of Heterogeneous Single‐Atom Catalysts for Renewable Energy Systems: From Foundation to Application

    Interdisciplinary materials · 2026-03-01

    Kai Chen, Vandung Dao, Guangda Han, Jinquan Li, Periyayya Uthirakumar, Kun Han, Sunny Yadav, In‐Hwan Lee

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  20. Advances in heterostructured and atomically dispersed metallic carbon catalysts for efficient oxygen reactions in zinc–air batteries

    Coordination Chemistry Reviews · 2026-03-05

    Pandiyarajan Anand, Lokesh Saravanan, Ching‐Wei Tung, Yen‐Pei Fu

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  21. Machine learning-assisted design of carbon nanotube-based single-atom catalysts for hydrogen evolution reaction

    Journal of Materials Informatics · 2026-04-14

    Miaomiao Xue, Ziyu Mei, Chengxi Hu, Zijian Tian, Yuping Ren, Chuangwei Liu

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  22. Data-Driven Synthesis Prediction of Single-Atom Catalysts for Decarbonization and Pollution Abatement Using a Transformer-Based Framework

    ACS Catalysis · 2026-05-28

    Ronghui Cao, Xuebing Yang, Qiang Chen, Yiming Wu, Shangzhe Liu, Genying Zeng, Zhuo Tang, Xiaoyong Tang, Tan Deng, W Q Liu, Ni Liu, Xiaofei Tan

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  23. Multi-field-enhanced photocatalysis and electrocatalysis for energy and environment application

    Academia Catalysis · 2026-06-05

    Shiyu Liang, Jianqiao Liu, Di Wu, Chuqiao Hu, Peilun Qiu, Ce Fu, Junsheng Wang, Qi Zhang

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  24. Explainable AI in Electrocatalysis and Photocatalysis: From Catalyst Design to Mechanistic Insights

    ACS Applied Materials & Interfaces · 2026-06-26

    Jiarui Zhang, Jianqiao Liu, Di Wu, Chuqiao Hu, Peilun Qiu, Ce Fu, Junsheng Wang, Qianru Zhang

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  25. Review on Data Science Models Used in Diagnosis of Polymer Electrolyte Membrane Fuel Cells

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  26. Single-Atom Catalysts for Ethanol Conversion

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  27. New Frontiers in Single-Atom Catalysis: Active-Site Dynamics and AI-Enabled Design

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  28. Machine Learning/Artificial Intelligence-Driven Optimization of Photocatalytic Systems for Water Depollution and Antibacterial Applications

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