Ab initio and classical molecular dynamics studies of electrode reactions

Abstract

A brief overview is given of some recent applications from our group of classical molecular dynamics (MD) and ab initio molecular dynamics (AIMD) simulations to the study of electrode reactions. Classical MD simulations are used to study solvent reorganization in outer-sphere electron transfer (ET) reactions, the first step in the oxygen reduction reaction, and ion transfer. AIMD simulations are used to study the structure of a water–vapor interface, and the mobility of solvated OH species on a Rh(111) surface by a proton transfer reaction between surface-bonded OH and a neighboring water molecule.