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Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells

Author

Listed:
  • Xiaoxin Zhang

    (Xiamen University)

  • Hongyuan He

    (University of Liverpool)

  • Yu Chen

    (Xiamen University)

  • Guangming Yang

    (Nanjing Tech University)

  • Xiao Xiao

    (Xiamen University)

  • Haiping Lv

    (Xiamen University)

  • Yongkang Xiang

    (Xiamen University)

  • Shuxiong Wang

    (Xiamen University)

  • Chang Jiang

    (Xiamen University)

  • Jianhui Li

    (Xiamen University)

  • Zhou Chen

    (Xiamen University)

  • Subiao Liu

    (Central South University)

  • Ning Yan

    (Wuhan University)

  • Xue Yong

    (University of Liverpool)

  • Abdullah N. Alodhayb

    (King Saud University)

  • Yuanming Pan

    (University of Saskatchewan)

  • Ning Chen

    (University of Saskatchewan)

  • Jinru Lin

    (Chinese Academy of Sciences)

  • Xin Tu

    (University of Liverpool)

  • Zongping Shao

    (Curtin University)

  • Yifei Sun

    (Xiamen University
    Xiamen University
    Shenzhen Research Institute of Xiamen University)

Abstract

High-entropy LnBaCo2O5+δ perovskites are explored as rSOC air electrodes, though high configuration entropy (Sconfig) alone poorly correlates with performance due to multifactorial interactions. We systematically engineer LnBaCo2O5+δ perovskites (Ln = lanthanides) with tunable Sconfig and 20 consistent parameters, employing Bayesian-optimized symbolic regression to decode activity descriptors. The model identifies synergistic contributions from Sconfig, ionic radius, and electronegativity, enabling screening of 177,100 compositions. Three validated oxides exhibit superior activity/durability, particularly (Pr0.05La0.4Nd0.2Sm0.1Y0.25)BaCo2O5+δ, showing enhanced oxygen vacancy concentration and disordered transport pathways. First-principles studies reveal optimized charge transfer kinetics via cobalt-oxygen bond modulation. Further, the interplay between first ionization energy, atomic mass, and ionic Lewis acidity dictates stability. This data-driven approach establishes a quantitative framework bridging entropy engineering and catalytic functionality in complex oxides.

Suggested Citation

  • Xiaoxin Zhang & Hongyuan He & Yu Chen & Guangming Yang & Xiao Xiao & Haiping Lv & Yongkang Xiang & Shuxiong Wang & Chang Jiang & Jianhui Li & Zhou Chen & Subiao Liu & Ning Yan & Xue Yong & Abdullah N., 2025. "Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells," Nature Communications, Nature, vol. 16(1), pages 1-14, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-58178-7
    DOI: 10.1038/s41467-025-58178-7
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