Advances in the theoretical understanding of interfacial electrochemistry have, over the past decade, permitted the extension of periodic Density Functional Theory studies, which have traditionally been applied to probe chemistry at gas/solid interfaces, to electrochemical systems where potential-dependent reactions occur liquid/solid interfaces.  Indeed, such techniques have been employed to study a surprisingly wide class of chemical processes, ranging from electrochemical oxygen reduction to carbon dioxide reduction to water splitting.  In this talk, I will discuss how these strategies can be applied to the study of electrocatalysis at metal (oxy)hydroxide interfaces in alkaline solutions.  I will describe the development of structural models of these interfaces, which involves a combination of ab-initio thermodynamic and molecular dynamic analyses, and I will discuss how the mechanisms and rates of classical electrocatalytic processes, such as hydrogen evolution, may be significantly accelerated by these structures.  I will close with some perspectives on the possibilities for alkaline electrocatalyst design offered by these systems.

First-principles studies of electrocatalysis at three-phase boundaries

251st National Meeting (2016)

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