The structure and composition of the complex electrode/electrolyte interface have a direct effect on the rates and mechanisms of electrocatalytic reactions. Even the arguably simplest electrocatalytic reaction, hydrogen oxidation, shows catalytic rates that vary by orders of magnitude with changes in electrolyte composition.  Specific adsorption of ions from the electrolyte may bind to the surface and alter the stability of adsorbed species or elementary step kinetics.  In this talk, I will review examples where DFT calculations are used to examine the impact of the electrode/electrolyte interface on electrocatalytic rates. Specific examples will include the effect of co-adsorbed cations on hydrogen/oxygen adsorption and CO<sub>2</sub> electroreduction, the impact of O co-adsorption on furfural oxidation, and the role of electric fields in altering elementary electrokinetics.

DFT studies of electrocatalysis at the electrode/electrolyte interface

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.