Machine learning driven rational design of AuAgPdHgCu HEA catalysts for the two-electron oxygen reduction reaction

Zhen Chen; Xi Liu; Junyi Zhu; Bihua Hu; Lin Yang; Xin Wang; Shuqin Song; Zhongwei Chen

doi:10.1039/D5CC03076E

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Machine learning driven rational design of AuAgPdHgCu HEA catalysts for the two-electron oxygen reduction reaction†

Zhen Chen,^a Xi Liu,^a Junyi Zhu,^a Bihua Hu,^a Lin Yang,

^a Xin Wang,*^a Shuqin Song

*^b and Zhongwei Chen*^c

Author affiliations

* Corresponding authors

^a Institute of Carbon Neutrality, Zhejiang Wanli University, Ningbo, China
E-mail: wangx@zwu.edu.cn

^b The Key Lab of Low-carbon Chemistry & Energy Conservation of Guangdong Province, PCFM Laboratory, School of Materials Science and Engineering, Sun Yat-sen University, Guangzhou 510275, China
E-mail: stsssq@mail.sysu.edu.cn

^c Power Battery and System Research Center, State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China
E-mail: zwchen@dicp.ac.cn

Abstract

This study integrated high-throughput DFT calculations and machine learning to screen AuAgPdHgCu high-entropy alloy catalysts, revealing that negative d-band shifts of Hg/Cu optimize ΔG_*OOH for an enhanced 2e⁻ ORR activity. Structure–activity analysis identified an optimal configuration (0.97 ideal active sites), guiding efficient catalyst design.

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DOI: https://doi.org/10.1039/D5CC03076E
Article type: Communication
Submitted: 30 May 2025
Accepted: 11 Jul 2025
First published: 25 Jul 2025

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Chem. Commun., 2025, Advance Article

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Machine learning driven rational design of AuAgPdHgCu HEA catalysts for the two-electron oxygen reduction reaction

Z. Chen, X. Liu, J. Zhu, B. Hu, L. Yang, X. Wang, S. Song and Z. Chen, Chem. Commun., 2025, Advance Article , DOI: 10.1039/D5CC03076E

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Chemical Communications

Machine learning driven rational design of AuAgPdHgCu HEA catalysts for the two-electron oxygen reduction reaction†

Abstract

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Machine learning driven rational design of AuAgPdHgCu HEA catalysts for the two-electron oxygen reduction reaction

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