Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization

Xu, Wenbin; Diesen, Elias; He, Tianwei; Reuter, Karsten; Margraf, Johannes T.

doi:10.1021/jacs.3c14486

Title: Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization

Journal Article · 11 March 2024 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.3c14486 · OSTI ID:2426869

Xu, Wenbin ^[1];

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Fritz Haber Institute of the Max Planck Society, Berlin (Germany); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Fritz Haber Institute of the Max Planck Society, Berlin (Germany)
Yunnan University (China)
Fritz Haber Institute of the Max Planck Society, Berlin (Germany); Univ. of Bayreuth (Germany)

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 framework for HEAs that simultaneously targets activity, cost-effectiveness, and entropic stabilization. With diversity-guided batch selection further boosting its data efficiency, the framework readily identifies numerous promising candidates for the oxygen reduction reaction that strike the balance between all three objectives in hitherto unchartered HEA design spaces comprising up to 10 elements.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2426869

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 11 Vol. 146; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
catalytic activity
elements
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optimization
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Title: Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization

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