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

Hui Yang; Delin Yuan; Hui Wei; Zhe Zhou; Zhou‐jun Wang; Chaonan Cui

doi:10.1039/d6cp01351a

January 1, 2026Physical Chemistry Chemical Physics

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

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Key Points

This research aims to develop a framework for screening high-entropy alloy catalysts based on their hydrogen adsorption properties.
Established a site-resolved framework linking local atomic environments to hydrogen adsorption free energy.
Utilized high-throughput density functional theory for catalyst screening.
Identified optimal compositions for high-entropy alloy catalysts based on ΔGH values.
Demonstrated the effectiveness of the interpretable model in predicting catalytic performance.

Implication

Explores hydrogen adsorption free energy in high-entropy alloy catalysts, highlighting their potential for efficient energy conversion.

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...

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Cite This Study

Yang et al. (2026) studied this question.

synapsesocial.com/papers/6a3780b224f042ddf4c5ac8f https://doi.org/10.1039/d6cp01351a

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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