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