2024
DOI: 10.1021/jacs.3c14486
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Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization

Wenbin Xu,
Elias Diesen,
Tianwei He
et al.

Abstract: High entropy alloys (HEAs) are a highly promising class of materials for electrocatalysis as their unique active site distributions break the scaling relations that limit the activity of conventional transition metal catalysts. Existing Bayesian optimization (BO)-based virtual screening approaches focus on catalytic activity as the sole objective and correspondingly tend to identify promising materials that are unlikely to be entropically stabilized. Here, we overcome this limitation with a multiobjective BO f… Show more

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Cited by 10 publications
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