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

Authors

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, ChinaFollow

Document Type

Protocol

Corresponding Author(s)

Jun Cheng (chengjun@xmu.edu.cn)

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.

Graphical Abstract

Keywords

Band Alignment, Metal-Water Interfaces, Oxides-Water Interfaces, Ab Initio Molecular Dynamics

DOI

10.13208/j.electrochem.2216001

Online Date

7-15-2022

Recommended Citation

Yong-Bin Zhuang, Jun Cheng. Band Alignment of Metal/Oxides-Water Interfaces Using Ab Initio Molecular Dynamics[J]. Journal of Electrochemistry, doi: 10.13208/j.electrochem.2216001.