Journal
INORGANIC CHEMISTRY
Volume 56, Issue 15, Pages 8739-8743Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.7b01334
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- Inorganometallic Catalyst Design Center, an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) [DESC0012702]
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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.
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