Physical model at the electrode-electrolyte interface

Abstract

To understand the mechanism of an electrochemical reaction, it is useful to reveal the atomic-scale details occurring on a model catalyst, such as a welldefined Pt(111) surface. The study using the model catalyst is stronglxy assisted today by the first-principles simulations, which has been originally developed for solid-state physics. As such, the method is not perfectly suited for a realistic electrochemical simulation and thus needs modification. This chapter explains recent advances in electrochemical simulation methods as well as demonstrations performed on noble metal—solution interfaces.