Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells
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.
Authors
- Ning Chen (ORCID: https://orcid.org/0000-0002-1269-6119)
- Subiao Liu (ORCID: https://orcid.org/0000-0001-6075-3301)
- Abdullah N. Alodhayb (ORCID: https://orcid.org/0000-0003-0202-8712)
- Xin Cheng Tu (ORCID: https://orcid.org/0000-0002-6376-0897)
- Yongkang Xiang
- Zongping Shao (ORCID: https://orcid.org/0000-0002-4538-4218)
- Chang Jiang (ORCID: https://orcid.org/0000-0003-0334-1567)
- Zhou Chen (ORCID: https://orcid.org/0000-0001-5398-4654)
- Yifei Sun (ORCID: https://orcid.org/0000-0002-2346-8402)
- Ning Yan (ORCID: https://orcid.org/0000-0001-6677-7507)
- Haiping Lv
- Yong Xue (ORCID: https://orcid.org/0000-0002-7229-7232)
- Guangming Yang (ORCID: https://orcid.org/0000-0003-3792-5018)
- Jianhui Li (ORCID: https://orcid.org/0000-0002-8673-4069)
- Xiao Xiao (ORCID: https://orcid.org/0000-0002-2319-5563)
- Yu Chen (ORCID: https://orcid.org/0000-0002-6403-4547)
- Shijie Wang (ORCID: https://orcid.org/0000-0001-6312-3524)
- Jinru Lin (ORCID: https://orcid.org/0000-0002-6665-8062)
- Hongyuan He
- Xiaoxin Zhang (ORCID: https://orcid.org/0000-0003-4299-7059)
- Yuanming Pan (ORCID: https://orcid.org/0000-0002-9195-3776)
Institutions
- Nanjing Tech University (CN)
- Central South University (CN)
- University of Liverpool (GB)
- Shenzhen University (CN)
- Xiamen University (CN)
- Chinese Academy of Sciences (CN)
- Curtin University (AU)
- King Saud University (SA)
- University of Saskatchewan (CA)
- Wuhan University (CN)
- Institute of Applied Ecology (CN)
- Canadian Light Source (Canada) (CA)
Publication Details
- Journal
- Nature Communications
- Published
- 2025-03-25
- DOI
- https://doi.org/10.1038/s41467-025-58178-7
- Citations
- 17
- Primary Topic
- Electrocatalysts for Energy Conversion
- Type
- article
- Field-Weighted Citation Impact
- 6.18
Funders
- National Natural Science Foundation of China
- King Saud University
- Engineering and Physical Sciences Research Council
- Fundamental Research Funds for the Central Universities