Journal
ACS CATALYSIS
Volume 8, Issue 4, Pages 2864-2869Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.8b00012
Keywords
metal-organic framework; alkane oxidation catalysis; bimetallic clusters; density functional theory; dopant
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Funding
- Inorganometallic Catalyst Design Center, an EFRC - DOE, Office of Basic Energy Sciences [DE-SC0012702]
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Cluster-based density functional theory calculations show that energy barriers for the dissociative adsorption of propane on two-cation, Co-M oxide clusters supported on Zr-based nodes of NU-1000, a metal-organic framework material, vary from 57 to 9 kcal mol(-1) based on the identity of the dopant. Systematic changes in spin density and positive partial charge on oxygen atoms bridging the two metal atoms (Co-O-M) are noted upon addition of dopants to cobalt, with increasing values of both giving lower enthalpic barriers to C-H scission. These observed correlations can be rationalized in terms of concepts applicable to bulk systems and provide target materials for synthesis.
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