Band Alignment of Metal/Oxides-Water Interfaces Using Ab Initio Molecular Dynamics

Yong-Bin Zhuang, State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Department of Chemistry,College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China
Jun Cheng, State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Department of Chemistry,College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China

Abstract

The band alignment of electrode-water interfaces is of crucial importance for understanding electrochemical interfaces. This paper describes how the band alignment can be obtained using ab initio molecular dynamics simulations. The computed band alignment is referenced to standard hydrogen electrode, and thus can be directly compared with the electrochemical experiment. The electrochemical conditions of concern in this protocal correspond to neutral electrode surfaces, i.e. potentials of zero charge for metal electrodes, and flat band condition and point of zero charge for oxide electrodes.