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Data-driven discovery of biaxially strained single atoms array for hydrogen production

Author

Listed:
  • Tao Zhang

    (Nanyang Technological University)

  • Qitong Ye

    (Hainan University)

  • Yipu Liu

    (Hainan University)

  • Qingyi Liu

    (Nanyang Technological University)

  • Zengyu Han

    (Nanyang Technological University)

  • Dongshuang Wu

    (Nanyang Technological University)

  • Zhiming Chen

    (XiQing District)

  • Yue Li

    (XiQing District)

  • Hong Jin Fan

    (Nanyang Technological University)

Abstract

The structure-performance relationship for single atom catalysts has remained unclear due to the averaged coordination information obtained from most single-atom catalysts. Periodic array of single atoms may provide a platform to tackle this inaccuracy. Here, we develop a data-driven approach by incorporating high-throughput density functional theory computations and machine learning to screen candidates based on a library of 1248 sites from single atoms array anchored on biaxial-strained transition metal dichalcogenides. Our screening results in Au atom anchored on biaxial-strained MoSe2 surface via Au-Se3 bonds. Machine learning analysis identifies four key structural features by classifying the ΔGH* data. We show that the average band center of the adsorption sites can be a predictor for hydrogen adsorption energy. This prediction is validated by experiments which show single-atom Au array anchored on biaxial-strained MoSe2 archives 1000 hour-stability at 800 mA cm-2 towards acidic hydrogen evolution. Moreover, active hotspot consisting of Au atoms array and the neighboring Se atoms is unraveled for enhanced activity.

Suggested Citation

  • Tao Zhang & Qitong Ye & Yipu Liu & Qingyi Liu & Zengyu Han & Dongshuang Wu & Zhiming Chen & Yue Li & Hong Jin Fan, 2025. "Data-driven discovery of biaxially strained single atoms array for hydrogen production," Nature Communications, Nature, vol. 16(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-59053-1
    DOI: 10.1038/s41467-025-59053-1
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    References listed on IDEAS

    as
    1. Miao Zhong & Kevin Tran & Yimeng Min & Chuanhao Wang & Ziyun Wang & Cao-Thang Dinh & Phil De Luna & Zongqian Yu & Armin Sedighian Rasouli & Peter Brodersen & Song Sun & Oleksandr Voznyy & Chih-Shan Ta, 2020. "Accelerated discovery of CO2 electrocatalysts using active machine learning," Nature, Nature, vol. 581(7807), pages 178-183, May.
    2. Tao Zhang & Qitong Ye & Zengyu Han & Qingyi Liu & Yipu Liu & Dongshuang Wu & Hong Jin Fan, 2024. "Biaxial strain induced OH engineer for accelerating alkaline hydrogen evolution," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    3. Gunther Glenk & Stefan Reichelstein, 2019. "Publisher Correction: Economics of converting renewable power to hydrogen," Nature Energy, Nature, vol. 4(4), pages 347-347, April.
    4. Gunther Glenk & Stefan Reichelstein, 2019. "Economics of converting renewable power to hydrogen," Nature Energy, Nature, vol. 4(3), pages 216-222, March.
    5. Zhenglong Fan & Fan Liao & Yujin Ji & Yang Liu & Hui Huang & Dan Wang & Kui Yin & Haiwei Yang & Mengjie Ma & Wenxiang Zhu & Meng Wang & Zhenhui Kang & Youyong Li & Mingwang Shao & Zhiwei Hu & Qi Shao, 2022. "Coupling of nanocrystal hexagonal array and two-dimensional metastable substrate boosts H2-production," Nature Communications, Nature, vol. 13(1), pages 1-10, December.
    6. Yingrui Zhang & Ziwei Ye & Chunchun Li & Qinglu Chen & Wafaa Aljuhani & Yiming Huang & Xin Xu & Chunfei Wu & Steven E. J. Bell & Yikai Xu, 2023. "General approach to surface-accessible plasmonic Pickering emulsions for SERS sensing and interfacial catalysis," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
    7. Ruiling Zhang & Yaozhou Li & Xuan Zhou & Ao Yu & Qi Huang & Tingting Xu & Longtao Zhu & Ping Peng & Shuyan Song & Luis Echegoyen & Fang-Fang Li, 2023. "Single-atomic platinum on fullerene C60 surfaces for accelerated alkaline hydrogen evolution," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
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