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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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This work was supported by the Inorganometallic Catalyst Design Center, an EFRC funded by the DOE, Office of Basic Energy Sciences (DE-SC0012702). The authors acknowledge the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing computational resources.
© 2018 American Chemical Society.