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

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

doi:10.1038/s41467-025-58178-7

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

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^*

^*Corresponding author for this work

Xiamen University
University of Liverpool
Nanjing Tech University
Central South University
Wuhan University
King Saud University
University of Saskatchewan
CAS - Shenyang Institute of Applied Ecology
Curtin University

Research output: Contribution to journal › Article › peer-review

24 Citations (Scopus)

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.

Original language	English
Article number	2868
Journal	Nature Communications
Volume	16
Issue number	1
DOIs	https://doi.org/10.1038/s41467-025-58178-7
Publication status	Published - Dec 2025
Externally published	Yes

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Zhang, X., He, H., Chen, Y., Yang, G., Xiao, X., Lv, H., Xiang, Y., Wang, S., Jiang, C., Li, J., Chen, Z., Liu, S., Yan, N., Yong, X., Alodhayb, A. N., Pan, Y., Chen, N., Lin, J., Tu, X., ... Sun, Y. (2025). Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells. Nature Communications, 16(1), Article 2868. https://doi.org/10.1038/s41467-025-58178-7

@article{86d0aaabcaa241a4b2fb653529639b03,

title = "Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells",

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.",

author = "Xiaoxin Zhang and Hongyuan He and Yu Chen and Guangming Yang and Xiao Xiao and Haiping Lv and Yongkang Xiang and Shuxiong Wang and Chang Jiang and Jianhui Li and Zhou Chen and Subiao Liu and Ning Yan and Xue Yong and Alodhayb, \{Abdullah N.\} and Yuanming Pan and Ning Chen and Jinru Lin and Xin Tu and Zongping Shao and Yifei Sun",

note = "Publisher Copyright: {\textcopyright} The Author(s) 2025.",

year = "2025",

month = dec,

doi = "10.1038/s41467-025-58178-7",

language = "English",

volume = "16",

journal = "Nature Communications",

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publisher = "Nature Research",

number = "1",

}

Zhang, X, He, H, Chen, Y, Yang, G, Xiao, X, Lv, H, Xiang, Y, Wang, S, Jiang, C, Li, J, Chen, Z, Liu, S, Yan, N, Yong, X, Alodhayb, AN, Pan, Y, Chen, N, Lin, J, Tu, X, Shao, Z & Sun, Y 2025, 'Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells', Nature Communications, vol. 16, no. 1, 2868. https://doi.org/10.1038/s41467-025-58178-7

TY - JOUR

T1 - Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells

AU - Zhang, Xiaoxin

AU - He, Hongyuan

AU - Chen, Yu

AU - Yang, Guangming

AU - Xiao, Xiao

AU - Lv, Haiping

AU - Xiang, Yongkang

AU - Wang, Shuxiong

AU - Jiang, Chang

AU - Li, Jianhui

AU - Chen, Zhou

AU - Liu, Subiao

AU - Yan, Ning

AU - Yong, Xue

AU - Alodhayb, Abdullah N.

AU - Pan, Yuanming

AU - Chen, Ning

AU - Lin, Jinru

AU - Tu, Xin

AU - Shao, Zongping

AU - Sun, Yifei

PY - 2025/12

Y1 - 2025/12

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/105001037970

U2 - 10.1038/s41467-025-58178-7

DO - 10.1038/s41467-025-58178-7

M3 - Article

C2 - 40133282

AN - SCOPUS:105001037970

SN - 2041-1723

VL - 16

JO - Nature Communications

JF - Nature Communications

IS - 1

M1 - 2868

ER -

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

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