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Transfer learning guided discovery of efficient perovskite oxide for alkaline water oxidation

Author

Listed:
  • Chang Jiang

    (Xiamen University)

  • Hongyuan He

    (University of Liverpool)

  • Hongquan Guo

    (Xiamen University)

  • Xiaoxin Zhang

    (Xiamen University)

  • Qingyang Han

    (Xiamen University)

  • Yanhong Weng

    (Shenzhen University)

  • Xianzhu Fu

    (Shenzhen University)

  • Yinlong Zhu

    (Nanjing University of Aeronautics and Astronautics)

  • Ning Yan

    (Wuhan University)

  • Xin Tu

    (University of Liverpool)

  • Yifei Sun

    (Xiamen University
    Xiamen University
    Institute of Xiamen University)

Abstract

Perovskite oxides show promise for the oxygen evolution reaction. However, numerical chemical compositions remain unexplored due to inefficient trial-and-error methods for material discovery. Here, we develop a transfer learning paradigm incorporating a pre-trained model, ensemble learning, and active learning, enabling the prediction of undiscovered perovskite oxides with enhanced generalizability for this reaction. Screening 16,050 compositions leads to the identification and synthesis of 36 new perovskite oxides, including 13 pure perovskite structures. Pr0.1Sr0.9Co0.5Fe0.5O3 and Pr0.1Sr0.9Co0.5Fe0.3Mn0.2O3 exhibit low overpotentials of 327 mV and 315 mV at 10 mA cm−2, respectively. Electrochemical measurements reveal coexistence of absorbate evolution and lattice oxygen mechanisms for O-O coupling in both materials. Pr0.1Sr0.9Co0.5Fe0.3Mn0.2O3 demonstrates enhanced OH- affinity compared to Pr0.1Sr0.9Co0.5Fe0.5O3, with the emergence of oxo-bridged Mn-Co conjugate facilitating charge redistribution and dynamic reversibility of Olattice/VO, thereby slowing down Co dissolution. This work paves the way for accelerated discovery and development of high-performance perovskite oxide electrocatalysts for this reaction.

Suggested Citation

  • Chang Jiang & Hongyuan He & Hongquan Guo & Xiaoxin Zhang & Qingyang Han & Yanhong Weng & Xianzhu Fu & Yinlong Zhu & Ning Yan & Xin Tu & Yifei Sun, 2024. "Transfer learning guided discovery of efficient perovskite oxide for alkaline water oxidation," Nature Communications, Nature, vol. 15(1), pages 1-15, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-50605-5
    DOI: 10.1038/s41467-024-50605-5
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    References listed on IDEAS

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