Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

Dale R. Pahls, Manuel A. Ortuño, Peter H. Winegar, Christopher J. Cramer, Laura Gagliardi

Research output: Contribution to journalArticle

22 Scopus citations


Zr-based metal-organic frameworks (MOFs) are promising supports for copper-based catalysts able to activate methane. Homo- and heterobimetal-functionalized NU-1000 MOF nodes were selected to computationally screen the effect of ancillary metals for C-H bond activation, allowing us to correlate activation free energies with chemical descriptors.

Original languageEnglish (US)
Pages (from-to)8739-8743
Number of pages5
JournalInorganic chemistry
Issue number15
StatePublished - Aug 7 2017

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