The ultimate goal of rational catalyst design is to purposefully manipulate catalyst electronic structure to dictate surface chemistry and surface reaction kinetics. The foundation of this ability was provided by Newns, Anderson, Norskov, Hammer, and their co-workers. However, it must be extended considerably to provide new types of surface chemistry that monometallic or slightly modified late transition metals (TM) cannot provide. Increasing the compositional complexity of the catalytic material by using binary TM solid compounds (ceramics and intermetallic compounds) vastly increases both the compositional space and range of surface chemistry available, but introduces considerable complexity with respect to connecting electronic structure with catalyst performance. Through a decade of study, we have begun to understand critical fundamental trends in the electronic structure of TM solid compounds in the context of activating C-H/C-C bonds, limiting activation of C=C bonds, driving C-O bond cleavage, and controlling hydrogenation of C=C/C=O/N-O/C=C bonds. This presentation will review our current understanding of bonding within TM solid compounds and how the degree of hybridization between d- and p-states and element electronegativity influence a wide variety of catalytically important reaction steps. Likewise, directed energy approaches that hinge upon fine control of electronic structure will also be discussed. In this case, a focus will be drawn to hot phonons and their role in driving energetically demanding reactions, e.g., CH<sub>4</sub> activation, CO<sub>2</sub> reduction, and polyolefin cleavage.

Transition metal solid compound catalysts: The frontier of electronic design of catalysts and the use of directed energy approaches

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ACS Spring 2023

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