Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 10, Pages 2206-2211Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b00861
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- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-SC0014561]
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Despite many recent developments in designing and screening catalysts for improved, performance, transition-metal oxides continue to prove to be challenging due to the myriad inherent complexities of the systems and the possible morphologies that they can exhibit. Herein we propose a structural descriptor, the adjusted coordination number (ACN), which can generalize the reactivity of the oxygen sites over the many possible surface facets and defects of a transition-metal oxide. We demonstrate the strong correlation of this geometric descriptor with the electronic and energetic properties of the active sites on five facets of four transition-metal oxides. We then use the structural descriptor to predict C-H activation energies to show the great potential of using ACN for the prediction of catalytic performance. This study presents a first look into quantifying the relation between active site structure and reactivity of transition metal-oxide catalysts.
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