C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

Matthew C. Simons, Manuel A. Ortuño, Varinia Bernales, Carlo Alberto Gaggioli, Christopher J. Cramer, Aditya Bhan, Laura Gagliardi

Research output: Contribution to journalArticle

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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.

Original languageEnglish (US)
Pages (from-to)2864-2869
Number of pages6
JournalACS Catalysis
Volume8
Issue number4
DOIs
StatePublished - Apr 6 2018

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