Site-resolved exploration of high-entropy alloy hydrogen evolution reaction catalysts via interpretable modelling and high-throughput density functional theory

Phys Chem Chem Phys. 2026 Jun 26. doi: 10.1039/d6cp01351a. Online ahead of print.

ABSTRACT

We establish an interpretable site-resolved framework to screen high-entropy alloy catalysts for the hydrogen evolution reaction (HER). By linking local atomic environments to hydrogen adsorption free energy (ΔG_H), compositions with a higher probability of exposing near-thermoneutral active sites are statistically identified, enabling rational identification of promising HEA catalyst candidates.

PMID:42359627 | DOI:10.1039/d6cp01351a