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RESEARCH PAPER · npj Computational Materials · 2024

Developing new electrocatalysts for oxygen evolution reaction via high throughput experiments and artificial intelligence

S. L. XU, Zhuyang Chen, Mingyang Qin, Bijun Cai, Weixuan Li, Ronggui Zhu, Chen Guang Xu, X.‐D. Xiang

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Developing new electrocatalysts for oxygen evolution reaction via high throughput experiments and artificial intelligenceOriginalElectrocatalytic properties of ultrathin FeSe2/Ni0·85Se heterostructure hollow nanobelts for oxygen evolution in alkaline water and simulated seawater4Alkaline modified bismuth vanadate coupled with reduced graphene oxide as efficient photoelectrochemical catalysts for water oxidation10Accelerating materials discovery through active learning: Methods, challenges and opportunities12Machine learning-driven prediction of ultrafast spin relaxation in metal halide perovskites for spintronic applications5Machine learning in electrocatalysis–Living up to the hype?7Optimizing Stability and Efficiency in Low‐Content Noble Metal‐Doped Aerogel Catalysts for Oxygen Evolution Reaction1Parametric Optimization of Transition Metal-Based Nanocomposite Electrocatalysts for Oxygen Evolution Reaction in Alkaline Media4Domain knowledge-assisted materials data anomaly detection towards constructing high-performance machine learning models35RETRACTED: Ball-like structured CoNiCu trimetallic metal-organic framework as an effective electrocatalyst for alkaline oxygen evolution reaction: multi-metal active sites effect6AI-driven new materials development and data standardization4Fermi engineering realizes advanced materials for next-generation energy devices3Multi‐Step Screening‐Guided Core‐Shell RuO 2 @TaO x Nanorods Electrocatalyst for Acidic Oxygen Evolution Reaction21Multi‐Step Screening‐Guided Core‐Shell RuO2@TaOx Nanorods Electrocatalyst for Acidic Oxygen Evolution Reaction0Prospects of AI in advancing green hydrogen production: From materials to applications9Machine learning (ML)-assisted development of 2D green catalysts to support sustainability3Advancing metal organic framework and covalent organic framework design via the digital-intelligent paradigm18Artificial intelligence transforming materials research: possible road ahead for India1Alkaline water electrolysis technologies toward industrial-grade green hydrogen: catalyst design, AI-driven optimization, and full-cell engineering0From prediction to materials design: machine learning in electrocatalytic water splitting1Bridging Anode and Cathode Interfaces: Integrated Interfacial Strategies for Aqueous Metal–Air Batteries11Unraveling the role of Fe and Ni in oxygen evolution reaction on pentlandite using three generations of computational surface models5Redox-Durable Co–Ni–Fe Layered Double Hydroxide Anode for Stable Oxygen Evolution under Industrially Relevant Cycling4Non-Iridium-Based Electrocatalysts for the Acidic Oxygen Evolution Reaction: Progress and Perspectives3From density functional theory to machine learning: Emerging paradigms in energy materials discovery8Design, characterization, and dynamic behavior of atomically dispersed Pt catalysts for water splitting and oxygen reduction: From experimental insights to machine-learning-assisted analysis3Tailoring Materials Design for Aqueous Energy Storage and Conversion through Electrochemical Reconstruction20Revisiting oxygen evolution reaction: The role of competing pathways and mechanistic competition0Integrating machine learning in catalyst design for sustainable hydrogen from plastic waste4AI-guided surface and defect engineering of sustainable carbon electrocatalysts: Descriptor discovery, active-site validation, and scalable electrochemical conversion2Machine learning approaches for electrocatalyst design in water splitting: a review for green hydrogen production1Machine-learning-guided design of Co-Cu bimetallic single-atom sites for electrochemical nitrate-to-ammonia conversion0Beyond Funnel-Style High-Throughput Screening: An Expert-Guided Multi-Scale Nexus for Polynary Perovskite Electrocatalyst Exploration0Carbon dot-mediated NiO/NiS 2 heterostructure nanoreactor for efficient electrocatalytic urea oxidation-coupled hydrogen production0Electrochemical engineering of chloride-tolerant NiFe working interfaces for high-current-density alkaline seawater oxidation0MXene-based interface-engineering electrocatalysts and artificial intelligence-driven strategies for advanced anion exchange membrane water and seawater electrolysis0

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  1. Electrocatalytic properties of ultrathin FeSe2/Ni0·85Se heterostructure hollow nanobelts for oxygen evolution in alkaline water and simulated seawater

    International Journal of Hydrogen Energy · 2024-12-04

    Wenyue Jiang, Bingxin Zhao, Ziting Li, Peng Zhou, Xiaoshuang Chen, Jinping Wang, Rui Yang, Chunling Zuo

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  2. Alkaline modified bismuth vanadate coupled with reduced graphene oxide as efficient photoelectrochemical catalysts for water oxidation

    International Journal of Hydrogen Energy · 2024-12-14

    Tsai-Mu Cheng, Yiru Wang, Yu-Hsuan Chiu, Ren‐Jei Chung, Chutima Kongvarhodom, Muhammad Saukani, Sibidou Yougbaré, Hung-Ming Chen, Lu-Yin Lin

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  3. Accelerating materials discovery through active learning: Methods, challenges and opportunities

    The Innovation Informatics · 2025-01-01

    Yujie Ma, Yang Gao, Ludi Wang, Ming Chen, Wenjuan Cui, Bin Wang, Yi Du

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  4. Machine learning-driven prediction of ultrafast spin relaxation in metal halide perovskites for spintronic applications

    Chemical Science · 2025-01-01

    Jianhui Li, Mingxi Chen, Pan Wang, Xiaohong Li, Yuling Huang, Kemi Ding, Lingling Mao, X.‐D. Xiang, Xihan Chen

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  5. Machine learning in electrocatalysis–Living up to the hype?

    Current Opinion in Electrochemistry · 2025-01-11

    Árni Björn Höskuldsson

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  6. Optimizing Stability and Efficiency in Low‐Content Noble Metal‐Doped Aerogel Catalysts for Oxygen Evolution Reaction

    Small · 2025-02-25

    Zhuyang Chen, Ronggui Zhu, Weixuan Li, Dawei Luo, Peng Zhang, Chen Guang Xu

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  7. Parametric Optimization of Transition Metal-Based Nanocomposite Electrocatalysts for Oxygen Evolution Reaction in Alkaline Media

    Electrocatalysis · 2025-04-11

    Vedasri Bai Khavala, Abhijai Velluva, Adhithyan Kathiravan, Harish Kuruva, Chandan Singh Khavala, Budaraju Srinivasa Murty, Tiju Thomas

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  8. Domain knowledge-assisted materials data anomaly detection towards constructing high-performance machine learning models

    Journal of Materiomics · 2025-04-24

    Yue Liu, Shuchang Ma, Zhengwei Yang, Duo Wu, Yali Zhao, Maxim Avdeev, Siqi Shi

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  9. RETRACTED: Ball-like structured CoNiCu trimetallic metal-organic framework as an effective electrocatalyst for alkaline oxygen evolution reaction: multi-metal active sites effect

    Surfaces and Interfaces · 2025-05-08

    Alireza Bahmani, Ali Akbar Asgharinezhad, Afsanehsadat Larimi, Farhad Khorasheh, Cyrus Ghotbi

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  10. AI-driven new materials development and data standardization

    Chinese Science Bulletin (Chinese Version) · 2025-07-01

    Lanting Zhang, Mingyang Liu, Hongjian Yuan, Hong Wang

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  11. Fermi engineering realizes advanced materials for next-generation energy devices

    Materials Today · 2025-07-19

    Waqar Ahmad, Nisar Ahmad, Sumaira Aftab, Kun Wang, Jiale Chen, Jiale Chen, Jianhong Gao, Wei Cao, Yuhui Weng, Yongqun Ma, Zefan Zheng, Yingshuang Sun, Xi Chen, Xi Chen, Ming Zhang, Rulong Li, Wenjun Yan, Min Ling, Ziwei Chen, Jun Chen, Jun Chen

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  12. Multi‐Step Screening‐Guided Core‐Shell RuO 2 @TaO x Nanorods Electrocatalyst for Acidic Oxygen Evolution Reaction

    Angewandte Chemie International Edition · 2025-08-21

    Jiayi Li, Xiaohua Yu, Wei‐Hsiang Huang, Qian Zhang, Kai Wei, Xiaoyan Zhou, Yiming Zhu, Xuepeng Zhong, Min‐Hsin Yeh, Nicolás Alonso‐Vante, Jiwei Ma

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  13. Multi‐Step Screening‐Guided Core‐Shell RuO2@TaOx Nanorods Electrocatalyst for Acidic Oxygen Evolution Reaction

    Angewandte Chemie · 2025-08-21

    Jiayi Li, Xiaohua Yu, Wei‐Hsiang Huang, Qian Zhang, Kai Wei, Xiaoyan Zhou, Yiming Zhu, Xuepeng Zhong, Min‐Hsin Yeh, Nicolás Alonso‐Vante, Jiwei Ma

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  14. Prospects of AI in advancing green hydrogen production: From materials to applications

    Applied Physics Reviews · 2025-09-01

    Doudou Zhang, Weisheng Pan, Haijiao Lu, Zhiliang Wang, Bikesh Gupta, Amanullah Maung Than Oo, Lianzhou Wang, Karsten Reuter, Haobo Li, Yijiao Jiang, Siva Krishna Karuturi

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  15. Machine learning (ML)-assisted development of 2D green catalysts to support sustainability

    Materials Horizons · 2025-10-15

    Manshu Dhillon, Soumya Mahapatra, Adreeja Basu, Adreeja Basu, Shyam Sudhir Pandey, Manpreet Singh Manna, Shantanu Bhattacharya, Basab Chakraborty, Ajeet Kumar Kaushik, Aviru Kumar Basu, Aviru Kumar Basu

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  16. Advancing metal organic framework and covalent organic framework design via the digital-intelligent paradigm

    Digital Discovery · 2025-11-18

    Bing Ma, Na Qin, Qianqian Yan, Wei Zhou, Sheng Zhang, Xiao Wang, Lipiao Bao, Xing Lu

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  17. Artificial intelligence transforming materials research: possible road ahead for India

    Proceedings of the Indian National Science Academy · 2025-11-24

    Prasenjit Sen

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  18. Alkaline water electrolysis technologies toward industrial-grade green hydrogen: catalyst design, AI-driven optimization, and full-cell engineering

    EES Catalysis · 2026-01-01

    Shudi Yu, Jiaquan Li, Aoni Xu, Jun Huang

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  19. From prediction to materials design: machine learning in electrocatalytic water splitting

    Chemical Communications · 2026-01-01

    Pitchai Chandrasekaran, Ting-Yu Lo, Yu-Ting Hsu, I Chen, Hung‐Chung Li, Chih‐Ming Chen

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  20. Bridging Anode and Cathode Interfaces: Integrated Interfacial Strategies for Aqueous Metal–Air Batteries

    ACS Energy Letters · 2026-01-21

    Lulu Lyu, Wenqi Fan, Jiadong Shen, Dongjun Lee, Qichen Wang, Jong‐woan Chung, Yong‐Mook Kang

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  21. Unraveling the role of Fe and Ni in oxygen evolution reaction on pentlandite using three generations of computational surface models

    npj Computational Materials · 2026-01-22

    Maksim N. Sokolov, Kai Steffen Exner

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  22. Redox-Durable Co–Ni–Fe Layered Double Hydroxide Anode for Stable Oxygen Evolution under Industrially Relevant Cycling

    ACS Applied Materials & Interfaces · 2026-02-05

    Hiroki Komiya, Keisuke Obata, Tengisbold Gankhuyag, Kazuhiro Takanabe

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  23. Non-Iridium-Based Electrocatalysts for the Acidic Oxygen Evolution Reaction: Progress and Perspectives

    ACS Applied Materials & Interfaces · 2026-02-06

    Yuanyuan Jin, Xiang Yang, Bo Huang, Guanji Wang, Xiang Bai, Qi Zhang, Ajuan Yang, Anwar‐ul‐Haq Ali Shah, Yunchuan Tu, Zheng Zhang

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  24. From density functional theory to machine learning: Emerging paradigms in energy materials discovery

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

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  26. Tailoring Materials Design for Aqueous Energy Storage and Conversion through Electrochemical Reconstruction

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  27. Revisiting oxygen evolution reaction: The role of competing pathways and mechanistic competition

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  28. Integrating machine learning in catalyst design for sustainable hydrogen from plastic waste

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  29. AI-guided surface and defect engineering of sustainable carbon electrocatalysts: Descriptor discovery, active-site validation, and scalable electrochemical conversion

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  30. Machine learning approaches for electrocatalyst design in water splitting: a review for green hydrogen production

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  31. Machine-learning-guided design of Co-Cu bimetallic single-atom sites for electrochemical nitrate-to-ammonia conversion

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  32. Beyond Funnel-Style High-Throughput Screening: An Expert-Guided Multi-Scale Nexus for Polynary Perovskite Electrocatalyst Exploration

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  33. Carbon dot-mediated NiO/NiS 2 heterostructure nanoreactor for efficient electrocatalytic urea oxidation-coupled hydrogen production

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  34. Electrochemical engineering of chloride-tolerant NiFe working interfaces for high-current-density alkaline seawater oxidation

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  35. MXene-based interface-engineering electrocatalysts and artificial intelligence-driven strategies for advanced anion exchange membrane water and seawater electrolysis

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