A review of recent developments in molecular dynamics simulations of the photoelectrochemical water splitting process
n this review, we provide a short overview of the Molecular Dynamics (MD) method and how it can be used to model the water splitting process in photoelectrochemical hydrogen production. We cover classical non-reactive and reactive MD techniques as well as multiscale extensions combining classical MD with quantum chemical and continuum methods. Selected examples of MD investigations of various aqueous semiconductor interfaces with a special focus on TiO2 are discussed. Finally, we identify gaps in the current state-of-the-art where further developments will be needed for better utilization of MD techniques in the field of water splitting.
European Cooperation in Science and Technology initiative COST Action 18234Computational materials sciences for efficient water splitting with nanocrystals from abundant elements,