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

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

*Corresponding author for this work

Research output: Contribution to journalArticle

8 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1305-1318
Number of pages14
JournalJournal of computational chemistry
Issue number12
StatePublished - May 5 2019



  • computational catalysis
  • density functional theory
  • high-throughput screening
  • metal–organic frameworks
  • methane activation

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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