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Data-driven rational design of single-atom materials for hydrogen evolution and sensing

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Abstract

Herein we proposed a data-driven high-throughput principle to screen high-performance single-atom materials for hydrogen evolution reaction (HER) and hydrogen sensing by combing the theoretical computations and a topology-based multi-scale convolution kernel machine learning algorithm. After the rational training by 25 groups of data and prediction of all 168 groups of single-atom materials for HER and sensing, respectively, a high prediction accuracy (> 0.931 R2 score) was achieved by our model. Results show that the promising HER catalysts include Pt atoms in C4 and Sc atoms in C1N3 coordination environment. Moreover, Y atoms in C4 coordination environment and Cd atoms in C2N2-ortho coordination environment were predicted with great potential as hydrogen sensing materials. This method provides a way to accelerate the discovery of innovative materials by avoiding the time-consuming empirical principles in experiments.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Nos. 52105145 and 12274124), the Shanghai Pilot Program for Basic Research (No. 22TQ1400100-6), and the Fundamental Research Funds for the Central Universities.

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Authors and Affiliations

  1. Shanghai Key Laboratory of Intelligent Sensing and Detection Technology, East China University of Science and Technology, Shanghai, 200237, China

    Lei Zhou, Pengfei Tian, Bowei Zhang & Fu-Zhen Xuan

  2. School of Mechanical and Power Engineering, East China University of Science and Technology, Shanghai, 200237, China

    Lei Zhou, Pengfei Tian, Bowei Zhang & Fu-Zhen Xuan

  3. Key Laboratory of Pressure Systems and Safety of Ministry of Education, East China University of Science and Technology, Shanghai, 200237, China

    Lei Zhou, Pengfei Tian, Bowei Zhang & Fu-Zhen Xuan

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  1. Lei Zhou
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  4. Fu-Zhen Xuan
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Correspondence to Pengfei Tian, Bowei Zhang or Fu-Zhen Xuan.

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Zhou, L., Tian, P., Zhang, B. et al. Data-driven rational design of single-atom materials for hydrogen evolution and sensing. Nano Res. 17, 3352–3358 (2024). https://doi.org/10.1007/s12274-023-6137-5

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