Invited: Applications of DFT Calculations to Platinum Surface Electrochemistry

              The current status of electronic structure calculations on electrocatalysis will be discussed in this presentation. After a quick review of atomistic modellings of electrified solid / liquid interfaces, a method combining density functional theory and a continuum electrolyte theory will be presented. It will be shown that this theory can give thermodynamic properties of electrochemical reactions, such as electro-oxidation, specific anion adsorptions, underpotential deposition of Cu and oxygen reduction reaction, on closed packed single crystal platinum surfaces within practically useful accuracies. When the method is applied to structures other than the closed packed surfaces, such as stepped platinum surfaces, difficulties arise in modellings and accuracies. Some prescriptions to overcome those problems also will be discussed.

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