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<p>High-entropy LnBaCo<sub>2</sub>O<sub>5+<i>δ</i></sub> perovskites are explored as rSOC air electrodes, though high configuration entropy (<i>S</i><sub>config</sub>) alone poorly correlates with performance due to multifactorial interactions. We systematically engineer LnBaCo<sub>2</sub>O<sub>5+<i>δ</i></sub> perovskites (Ln = lanthanides) with tunable <i>S</i><sub>config</sub> and 20 consistent parameters, employing Bayesian-optimized symbolic regression to decode activity descriptors. The model identifies synergistic contributions from <i>S</i><sub>config</sub>, ionic radius, and electronegativity, enabling screening of 177,100 compositions. Three validated oxides exhibit superior activity/durability, particularly (Pr<sub>0.05</sub>La<sub>0.4</sub>Nd<sub>0.2</sub>Sm<sub>0.1</sub>Y<sub>0.25</sub>)BaCo<sub>2</sub>O<sub>5+<i>δ</i></sub>, 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.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年3月25日

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  • 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. Alodhayb,
  • Yuanming Pan,
  • Ning Chen,
  • Jinru Lin,
  • Xin Tu,
  • Zongping Shao,
  • Yifei Sun

摘要

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.