Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells
Date
2025-03-25
Authors
Zhang, Xiaoxin
He, Hongyuan
Chen, Yu
Yang, Guangming
Xiao, Xiao
Lv, Haiping
Xiang, Yongkang
Wang, Shuxiong
Jiang, Chang
Li, Jianhui
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Springer Nature
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Article
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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.
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Keywords
LnBaCo2O5+δ perovskites, Entropy, Bayesian-optimized symbolic regression, stability, complex oxides, Catalytic functionality
Citation
Zhang, X., He, H., Chen, Y. et al. Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells. Nat Commun 16, 2868 (2025). https://doi.org/10.1038/s41467-025-58178-7
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DOI
10.1038/s41467-025-58178-7