Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 40133282.
- Also identified by DOI 10.1038/s41467-025-58178-7 and PMC identifier 11937304.
- Licence recorded as CC BY-NC-ND.
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Abstract
High-entropy LnBaCo<sub>2</sub>O<sub>5+δ</sub> perovskites are explored as rSOC air electrodes, though high configuration entropy (S<sub>config</sub>) alone poorly correlates with performance due to multifactorial interactions. We systematically engineer LnBaCo<sub>2</sub>O<sub>5+δ</sub> perovskites (Ln = lanthanides) with tunable S<sub>config</sub> and 20 consistent parameters, employing Bayesian-optimized symbolic regression to decode activity descriptors. The model identifies synergistic contributions from S<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+δ</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.