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

Chem. Commun., 2025, Accepted Manuscript DOI: 10.1039/D5CC03076E, Communication Zhen Chen, Xi Liu, Junyi Zhu, Bihua Hu, Lin Yang, Xin Wang, Shuqin Song, Zhongwei Chen 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...