Multiscale modelling of the photoelectrochemical interface

In this project we simulate photoelectrochemical (PEC) data that can be directly compared to experimental measurements by a multiscale modelling approach, which consists of four levels of theory including density functional theory, molecular dynamics, kinetic Monte Carlo, and state space modelling. We choose Fe2O3–water interface as a model system due to its abundance, costs, and PEC properties. With this project, the limiting processes at the PEC interface will be identified and improved. 

Engineering Thermodynamics

Involved People:
Xueqing Zhang
Thijs Vlugt

Facilities used: