A Study of Electrochemical Interface and Reaction Simulations Using Density Functional Theory Calculations

Abstract

An electrochemical reaction at an interface between electrode and electrolyte is one of the central problems in electrochemistry. The history of theoretical and computational approaches devoted to this problem has been reviewed. We paid particular attention to the detail of a series of simulation technique based on the effective screening medium method, which is a core part of the comprehensive simulation platform for electrochemical reactions. The simulation platform enables us to understand and clarify the detail of the reactions quantitatively.