Inorganic Chemistry
Inorganic Chemistry
5 years ago

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

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation
Manuel A. Ortuño, Christopher J. Cramer, Laura Gagliardi, Peter H. Winegar, Dale R. Pahls
Zr-based metal−organic frameworks (MOFs) are employed to support homo- and heterobimetallic Cu-based catalysts for methane C−H bond activation. Computational screening provides insight into the role of ancillary metals and establishes systematic correlations between activation free energies and chemical descriptors.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01334

DOI: 10.1021/acs.inorgchem.7b01334

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