Applications of renewable energy storage and fuel cells depend on efficient electrochemical reactions, such as hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and CO<sub>2</sub> reduction. It is highly desirable to increase activity and lower overpotential for these electrochemical reactions. The chemistry is sensitive to local chemical structures. Exact surface terminations have profound impact on the reactivity. Chemical modifications to surface structures can be used to tailor electronic and bonding structures of surface atoms. Furthermore, combination of different materials to yield hybrid sites available at the interface is another strategy for creating bifunctional catalysts for chemical reactions. Using quantum chemistry calculations, we studied chemical reactivity of different oxide terminations, as well as hybrid structures composed of metals and nitrides. We will present analysis on both geometric and electronic structures, to shed light on structure-function relations.

Computational investigation of electrochemistry on surfaces and interfacial structures

2019 Spring National Meeting

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