Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

Lunger, Jaclyn R.; Karaguesian, Jessica; Chun, Hoje; Peng, Jiayu; Tseo, Yitong; Shan, Chung Hsuan; Han, Byungchan; Shao-Horn, Yang; Gómez-Bombarelli, Rafael

doi:10.1038/s41524-024-01273-y

Title: Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

Journal Article · 22 April 2024 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-024-01273-y · OSTI ID:2339933

Lunger, Jaclyn R.; Karaguesian, Jessica; Chun, Hoje;

; Tseo, Yitong; Shan, Chung Hsuan;

;

Abstract Green hydrogen production is crucial for a sustainable future, but current catalysts for the oxygen evolution reaction (OER) suffer from slow kinetics, despite many efforts to produce optimal designs, particularly through the calculation of descriptors for activity. In this study, we develop a dataset of density functional theory calculations of bulk and surface perovskite oxides, and adsorption energies of OER intermediates, which includes compositions up to quaternary and facets up to (555). We demonstrate that per-site properties of perovskite oxides such as Bader charge or band center can be tuned through element substitution and faceting, and develop a machine learning model that accurately predicts these properties directly from the local chemical environment. We leverage these per-site properties to identify promising perovskites with high theoretical OER activity. The identified design principles and promising materials provide a roadmap for closing the gap between current artificial catalysts and biological enzymes such as photosystem II.

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Sponsoring Organization:: USDOE Advanced Research Projects Agency - Energy (ARPA-E)

Grant/Contract Number:: AR0001220

OSTI ID:: 2339933

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Vol. 10 Journal Issue: 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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