This study integrated high-throughput DFT calcuulations and machine learning to screen AuAgPdHgCu high-entropy alloy catalysts, revealing that negative d-band shifts of Hg/Cu optimize ΔG*OOH for enhanced 2e⁻ ORR activity. Structural-activity analysis identified an optimal configuration (0.97 ideal active sites), guiding efficient catalyst design.
Z. Chen, X. Liu, J. Zhu, B. Hu, L. Yang, X. Wang, S. Song and Z. Chen, Chem. Commun., 2025, Accepted Manuscript , DOI: 10.1039/D5CC03076E
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