Site-Resolved Exploration of High-Entropy Alloy Hydrogen Evolution Reaction Catalysts via Interpretable Modelling and High-Throughput Density Functional Theory

Abstract

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