Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 12 vom: 05. Mai, Seite 1305-1318 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, U.S. Gov't, Non-P.H.S. computational catalysis density functional theory high-throughput screening metal-organic frameworks methane activation |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. Metal-organic frameworks (MOFs) are a class of nanoporous materials with highly tunable structures in terms of both chemical composition and topology. Due to their tunable nature, high-throughput computational screening is a particularly appealing method to reduce the time-to-discovery of MOFs with desirable physical and chemical properties. In this work, a fully automated, high-throughput periodic density functional theory (DFT) workflow for screening promising MOF candidates was developed and benchmarked, with a specific focus on applications in catalysis. As a proof-of-concept, we use the high-throughput workflow to screen MOFs containing open metal sites (OMSs) from the Computation-Ready, Experimental MOF database for the oxidative C-H bond activation of methane. The results from the screening process suggest that, despite the strong C-H bond strength of methane, the main challenge from a screening standpoint is the identification of MOFs with OMSs that can be readily oxidized at moderate reaction conditions. © 2019 Wiley Periodicals, Inc |
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| Beschreibung: | Date Completed 15.05.2020 Date Revised 15.05.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25787 |