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

IF 14.7 1区综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES

Nature Communications Pub Date : 2025-03-25 DOI:10.1038/s41467-025-58178-7

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, Yifei Sun

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Abstract

High-entropy LnBaCo₂O_5+δ perovskites are explored as rSOC air electrodes, though high configuration entropy (S_config) alone poorly correlates with performance due to multifactorial interactions. We systematically engineer LnBaCo₂O_5+δ perovskites (Ln = lanthanides) with tunable S_config and 20 consistent parameters, employing Bayesian-optimized symbolic regression to decode activity descriptors. The model identifies synergistic contributions from S_config, ionic radius, and electronegativity, enabling screening of 177,100 compositions. Three validated oxides exhibit superior activity/durability, particularly (Pr_0.05La_0.4Nd_0.2Sm_0.1Y_0.25)BaCo₂O_5+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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高熵 LnBaCo2O5+δ 包晶石被探索用作 rSOC 空气电极，但由于多因素的相互作用，仅高构型熵（Sconfig）与性能的相关性很差。我们系统地设计了具有可调 Sconfig 和 20 个一致参数的 LnBaCo2O5+δ 包晶石（Ln = 镧系元素），并采用贝叶斯优化符号回归来解码活性描述符。该模型确定了 Sconfig、离子半径和电负性的协同贡献，可筛选出 177100 种成分。三种经过验证的氧化物表现出卓越的活性/耐久性，尤其是 (Pr0.05La0.4Nd0.2Sm0.1Y0.25)BaCo2O5+δ，显示出更高的氧空位浓度和无序传输路径。第一原理研究显示，通过钴氧键调制，电荷转移动力学得到了优化。此外，第一电离能、原子质量和离子路易斯酸度之间的相互作用决定了稳定性。这种数据驱动的方法建立了一个定量框架，将熵工程和复杂氧化物的催化功能联系起来。

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来源期刊

Nature Communications Biological Science Disciplines-

CiteScore

24.90

自引率

2.40%

发文量

6928

审稿时长

3.7 months

期刊介绍： Nature Communications, an open-access journal, publishes high-quality research spanning all areas of the natural sciences. Papers featured in the journal showcase significant advances relevant to specialists in each respective field. With a 2-year impact factor of 16.6 (2022) and a median time of 8 days from submission to the first editorial decision, Nature Communications is committed to rapid dissemination of research findings. As a multidisciplinary journal, it welcomes contributions from biological, health, physical, chemical, Earth, social, mathematical, applied, and engineering sciences, aiming to highlight important breakthroughs within each domain.