Abstract
The identification of appropriate structural genes that influence the active-site configuration for a given reaction is critical for discovering potential catalysts with reduced reaction barriers. In this study, we introduce bulk-phase topology-derived tetrahedral descriptors as a means of expressing a catalyst's "material structural genes". We combine this approach with an interpretable machine learning model to accurately and efficiently predict the effective barrier associated with methane C-H bond cleavage across a wide range of metal oxides (MOs). These structural genes enable high-throughput catalyst screening for low-temperature methane activation and ultimately identify 13 candidate catalysts from a pool of 9095 MOs that are recommended for experimental synthesis. The topology-based method that we describe can also be extended to facilitate high-throughput catalyst screening and design for other dehydrogenation reactions.
Original language | English |
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Pages (from-to) | 21897–21903 |
Number of pages | 7 |
Journal | Journal of the American Chemical Society |
Volume | 145 |
Issue number | 40 |
Early online date | 27 Sept 2023 |
DOIs | |
Publication status | Published - 11 Oct 2023 |