Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory

Rosen, Andrew S.; Notestein, Justin M.; Snurr, Randall Q.

doi:10.1002/jcc.25787

Title: Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory

Journal Article · 03 February 2019 · Journal of Computational Chemistry

DOI: https://doi.org/10.1002/jcc.25787 · OSTI ID:1493471

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Department of Chemical and Biological Engineering Northwestern University Evanston Illinois 60208

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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Sponsoring Organization:: USDOE

OSTI ID:: 1493471

Journal Information:: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Journal Issue: 12 Vol. 40; ISSN 0192-8651

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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