General Structure–Reactivity Relationship for Oxygen on Transition-Metal Oxides
Victor Funga, Franklin Feng Taob, De‐en Jianga✉
- aDepartment of Chemistry, University of California, Riverside, California 92521, United States
- bDepartment of Chemical and Petroleum Engineering and Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, United States
- ✉Corresponding author
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Abstract
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.
TL;DRA structural descriptor, the adjusted coordination number (ACN), is proposed, which can generalize the reactivity of the oxygen sites over the many possible surface facets and defects of a transition-metal oxide. (Semantic Scholar)