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

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 () and Yifei Sun ()
Additional contact information
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

Nature Communications, 2025, vol. 16, issue 1, 1-14

Abstract: 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.

Date: 2025
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DOI: 10.1038/s41467-025-58178-7

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