Despite many recent developments in designing and screening heterogeneous catalysts for improved performance, transition metal oxides continue to prove challenging due to the myriad inherent complexities of the systems and the possible morphologies that it can exhibit. Herein we propose a structural descriptor, the adjusted coordination number (ACN), which can generalize the activity 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 multiple surface facets and transition metal oxides to validate this method. We furthermore demonstrate the applicability of ACN in correlating with C-H activation energies, indicating the great potential of using ACN for the prediction of catalytic performance. The proposed relation between active site structure and activity will allow for a structure-oriented understanding and design of transition-metal-oxide catalysts.

General structure-activity relationships for transition metal oxides

253rd National Meeting (2017)

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