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

XX Zhang and HY He and Y Chen and GM Yang and X Xiao and HP Lv and YK Xiang and SX Wang and C Jiang and JH Li and Z Chen and SB Liu and N Yan and X Yong and AN Alodhayb and YM Pan and N Chen and JR Lin and X Tu and ZP Shao and YF Sun, NATURE COMMUNICATIONS, 16, 2868 (2025).

DOI: 10.1038/s41467-025-58178-7

High-entropy LnBaCo2O5+delta 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+delta 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+delta, 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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