Multiscale Modeling and Design of Photo-Electrochemical Interfaces - MuMo4PEC

Project summary

We propose an innovative, multi-scale modeling and simulation approach in order to investigate photo-electrochemical (PEC) interfaces. This will pave the way towards targeted design and fabrication of PEC interfaces with advanced properties and performance. It is the first time that four levels of theory from atomistic to continuum level are combined for PEC interfaces and that electrochemical data will be simulated that can be directly compared to experimental data. Hence, we bridge theory and experiment. The kinetic parameters (intrinsic and extrinsic) as well as the structure and the dynamics of the solid-liquid interface will be determined. This will result in the identification of the limiting reaction steps at the interface which will allow for tailored design of photoelectrodes. We focus on the Fe2O3–water system due to its abundance, costs, and PEC properties, but also because of its benchmark character. The approach can be transferred to other electrochemical interfaces.