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RESEARCH PAPER · Advanced Functional Materials · 2025

Active Learning‐Driven Discovery of Sub‐2 Nm High‐Entropy Nanocatalysts for Alkaline Water Splitting

Perumal Sakthivel, Da Bean Han, Thandapani Marimuthu, Taewaen Lim, Hyun Woo Kim, Junhyeok Seo

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Active Learning‐Driven Discovery of Sub‐2 Nm High‐Entropy Nanocatalysts for Alkaline Water SplittingOriginalThermal behavior in FeCuCrCoNi high entropy alloy nanoparticles: an atomistic approach4Ultra-thin MXene-induced built-in electric field enhances Mo-doped FeCo-layered double hydroxides for water splitting at high current densities4Artificial intelligence-driven catalyst design for electrocatalytic hydrogen production: Paradigm innovation and challenges in material discovery14Artificial Intelligence for Materials Discovery, Development, and Optimization171Design strategies for high entropy materials in water electrolysis: Enhancing activity, stability, and reaction kinetics16Descriptor-Guided Design of Mo-Doped FeCoNiCu High-Entropy Alloy Electrocatalysts Surpassing Pt for Alkaline Hydrogen Evolution35High-entropy electrocatalysts toward high-performance oxygen evolution reaction: a perspective from atomic-scale electronic structure modulation3Nature-Inspired Strategies for Designing Proton-Relay Pathways in Water-Splitting Catalysts5Mathematical modeling of electrode-electrolyte interfaces: From Li-ion batteries to water electrolysis1Data-driven optimisation of more sustainable high-to-medium entropy Perovskites for oxygen evolution catalysts0Energy catalysis through high-entropy materials by experiment, computation, and artificial intelligence7Dealloying the Ir–P Bond Coordination to Strengthen d–p Orbital Affinity for Efficient Anion Exchange Membrane Water Electrolyzer13Machine-Learning-Assisted Composition Design of High-Entropy CaBi 4 Ti 4 O 15 -Based Piezoceramics with Ultrahigh Piezoelectricity6Metal-organic frameworks and their derivatives for green energy fuel: Hydrogen production2Entropy‐Driven Innovations: Entropy Stabilized Oxides for High‐Performance Next‐Generation Lithium–Sulfur Batteries2Active Learning‐Guided Polymorph Control in Co‐Precipitation Synthesis1High entropy metal phosphide enable efficient electrochemical water splitting5Artificial intelligence shaping the future of hydrogen technologies6Machine learning and multi−scale descriptor frameworks for accelerated discovery of CO2 electrocatalysts2Accelerating Multi-Elemental Catalyst Discovery with Interpretable Machine Learning and Automated Experimentation0Sub‐1 nm High‐Entropy Materials for Electrochemical Applications0High‐Entropy Electrocatalysts for Water Splitting: A Review on Structures, Synthesis, Scale‐Up Challenges and Rational Designs5Recent progress in advanced high-entropy materials-based electrocatalysts for oxygen evolution reaction and oxygen reduction reaction4Ultrasmall High‐Entropy Materials: Nanoscale Effects, Synthesis, and Mechanistic Insights0An Agent-as-a-Service Framework: A Case Study on Hydrogen Evolution0High-Entropy Metal Nanomaterials for Energy Conversion and Environmental Remediation: Fundamentals, Design Strategies, and Future Directions1Artificial Intelligence‐Assisted Design of High‐Entropy Oxide Catalysts0High-entropy noble-metal-based nanostructures with advanced regulations for electrocatalysis1

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  1. Thermal behavior in FeCuCrCoNi high entropy alloy nanoparticles: an atomistic approach

    RSC Advances · 2025-01-01

    Max Ramírez, Alejandro Prada, Fiorella R. Roco, Krishna Queirolo, Walter Schmidt, Fernando Corvacho, Samuel E. Baltazar, Jose Antonio Rogan, Felipe J. Valencia

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  2. Ultra-thin MXene-induced built-in electric field enhances Mo-doped FeCo-layered double hydroxides for water splitting at high current densities

    Journal of Colloid and Interface Science · 2025-06-09

    Ruihan Liu, Jingkun Yu, Zhaodi Wang, Yonggang Liu, Yunpu Zhai

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  3. Artificial intelligence-driven catalyst design for electrocatalytic hydrogen production: Paradigm innovation and challenges in material discovery

    Sustainable Chemistry for Energy Materials · 2025-06-21

    Zhaoyong Jin, Dongxu Gu, Panpan Li, Guilin Ye, Heru Zhu, Kailun Wei, Chunxiang Li, Wenhui Zhong, Wenjie Du, Qing Jun Zhu

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  4. Artificial Intelligence for Materials Discovery, Development, and Optimization

    ACS Nano · 2025-07-25

    Benediktus Madika, Aditi Saha, Chaeyul Kang, Batzorig Buyantogtokh, Joshua Agar, Chris M. Wolverton, Peter W. Voorhees, P. B. Littlewood, Sergei V. Kalinin, Seungbum Hong

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  5. Design strategies for high entropy materials in water electrolysis: Enhancing activity, stability, and reaction kinetics

    Journal of Advanced Ceramics · 2025-08-14

    Jing Zhang, Simiao Sha, Jianchun Ni, Yanran Wang, Yiwei Wu, Judy Nancy Hart, Michael Ferry, Bin Liu, Wenxian Li

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  6. Descriptor-Guided Design of Mo-Doped FeCoNiCu High-Entropy Alloy Electrocatalysts Surpassing Pt for Alkaline Hydrogen Evolution

    ACS Applied Materials & Interfaces · 2025-09-11

    Shiqi Wang, Haixian Yan, Wenyi Huo, Mahmoud Abdellatief, Feng Fang, Pedro H. C. Camargo

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  7. High-entropy electrocatalysts toward high-performance oxygen evolution reaction: a perspective from atomic-scale electronic structure modulation

    Electronic Structure · 2025-10-22

    Xiaoliang Zhang, Cong Li, Weibing Wu, Weiwei Li

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  8. Nature-Inspired Strategies for Designing Proton-Relay Pathways in Water-Splitting Catalysts

    Transactions of Tianjin University · 2025-12-01

    Junjie Xie, Peiyan Ma, Zhengyi Fu

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  9. Mathematical modeling of electrode-electrolyte interfaces: From Li-ion batteries to water electrolysis

    Journal of Power Sources · 2025-12-26

    Zheng Ren, Xin Li, Shiyou Zheng

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  10. Data-driven optimisation of more sustainable high-to-medium entropy Perovskites for oxygen evolution catalysts

    Materials Horizons · 2026-01-01

    Anis Arisa Roslan, Jack J. Quayle, Yuankai Zhao, Thomas Edward Ashton, Jiacheng Wang, Stuart A. Bateman, Tu C. Le, Jawwad Arshad Darr

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  11. Energy catalysis through high-entropy materials by experiment, computation, and artificial intelligence

    Matter · 2026-01-01

    Hao Deng, Li-Ming Yang

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  12. Dealloying the Ir–P Bond Coordination to Strengthen d–p Orbital Affinity for Efficient Anion Exchange Membrane Water Electrolyzer

    Advanced Functional Materials · 2026-01-04

    Lei Li, Yaoda Liu, Jie Su, Lina Hu, Yong Zhang, Thangavel Sakthivel, Zhixin Guo, Cheng Chao Li, Zhengfei Dai

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  13. Machine-Learning-Assisted Composition Design of High-Entropy CaBi 4 Ti 4 O 15 -Based Piezoceramics with Ultrahigh Piezoelectricity

    ACS Applied Materials & Interfaces · 2026-01-09

    Yangyang Zhou, Chun Ying Guo, Zhiyong Zhou

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  14. Metal-organic frameworks and their derivatives for green energy fuel: Hydrogen production

    Renewable and Sustainable Energy Reviews · 2026-02-19

    Dhruvi Kher, Raeesh Muhammad, Sandeep Kumar, Vijay Gupta, Swapnil Varhade, Brahim Aïssa, Manas Pal, Krunal Modi, Hyunchul Oh, Abdulkarem I. Amhamed

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  15. Entropy‐Driven Innovations: Entropy Stabilized Oxides for High‐Performance Next‐Generation Lithium–Sulfur Batteries

    Energy & environment materials · 2026-03-03

    Hassan Raza, Jialiang Wei, Zhiliang Wang, Zhaoyang Lv, Junye Cheng, Jia Xu, Liang An, Yuliang Liu, Sergey V. Ryazantsev, Shukui Li, Guangping Zheng

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  16. Active Learning‐Guided Polymorph Control in Co‐Precipitation Synthesis

    Small Methods · 2026-03-19

    Tong Gang Zhao, Yan Zeng

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  17. High entropy metal phosphide enable efficient electrochemical water splitting

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2026-03-23

    Yulong Tong, Yuting Chi, Yifan Liu, Zhiwen Ding, Xiaoning Zhou, Xiaohui Liu, Xiaoqian Zhang, Yanli Tan

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  18. Artificial intelligence shaping the future of hydrogen technologies

    Cell Reports Physical Science · 2026-04-01

    Gaurav Sharma, Nahid Tyagi, Virendra K. Vijay, Pradeep Kumar Singh, Sreedevi Upadhyayula, Rohit Srivastava, Ranjith Krishna Pai

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  19. Machine learning and multi−scale descriptor frameworks for accelerated discovery of CO2 electrocatalysts

    Chemical Engineering Journal · 2026-04-02

    Zeyang Zhang, Siyi Jiang, Tianxiang Chen, Shilin Zhang, Junchao Tan, Yechun Zhou, Yan Yan, Hongliang Li, Mingkai Liu

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  20. Accelerating Multi-Elemental Catalyst Discovery with Interpretable Machine Learning and Automated Experimentation

    ACS Nano · 2026-04-10

    F. T. Liu, Zhilong Chen, Han Hu, C. C. Li, Lisong Zhang, Zeming Liu, Guangxu Chen

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  21. Sub‐1 nm High‐Entropy Materials for Electrochemical Applications

    Batteries & Supercaps · 2026-04-21

    Qiuyue Chen, Yu Zhang, Junli Liu

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  22. High‐Entropy Electrocatalysts for Water Splitting: A Review on Structures, Synthesis, Scale‐Up Challenges and Rational Designs

    Advanced Functional Materials · 2026-05-15

    Xinyu Li, Jun Song, Jun Ma, Jin Wang

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  23. Recent progress in advanced high-entropy materials-based electrocatalysts for oxygen evolution reaction and oxygen reduction reaction

    Materials Science and Engineering R Reports · 2026-05-20

    Qian Shen, Dongfang Wen, Ruiwen Zhang, Shiming Zhang, Jiujun Zhang

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  24. Ultrasmall High‐Entropy Materials: Nanoscale Effects, Synthesis, and Mechanistic Insights

    Advanced Functional Materials · 2026-06-01

    Yueyue He, Wenbo Wang, Simon Schweidler, Yanjiao Ma, Ben Breitung, Torsten Brezesinski

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  25. An Agent-as-a-Service Framework: A Case Study on Hydrogen Evolution

    IEEE International Conference on Web Services (ICWS) · 2026-07-01

    Trieu Vuong Doan, Jincheol Kim, Young Choon Lee, Zhongli Dong

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  26. High-Entropy Metal Nanomaterials for Energy Conversion and Environmental Remediation: Fundamentals, Design Strategies, and Future Directions

    ACS Catalysis · 2026-07-27

    Yuxin Lin, Zheng Zhou, S R Wang, Mario J. Muñoz‐Batista, Md. Ariful Ahsan, Xiangxing Zhang, Y Shi, Ning Han, Haowei Huang, Wenyi Huo, Yu‐Ming Zheng, Zijian Weng, Mohamed Noufal, Alain R. Puente Santiago, Liming Dai, Bo Weng

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  27. Artificial Intelligence‐Assisted Design of High‐Entropy Oxide Catalysts

    Advanced Materials · 2026-07-28

    Ying He, Haiyang Cheng, Tong Zhou, Tao Sun, Qingju Liu, Tianwei He

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  28. High-entropy noble-metal-based nanostructures with advanced regulations for electrocatalysis

    Science China Materials · 2026-08-20

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