Abstract
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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