CRC 1109/1: Interaction of Water With Metal Oxide Surfaces – Computational Studies on Thin Film Models (SP C02)

The nature of reactivity of metal oxides towards water and corresponding adsorption phenomena on their surfaces will be studied using computational methods. The studies will be performed in close collaboration with experimental partners. The aim is to understand whether and which changes occur on the atomic level with increasing water loading in well-defined surface models for solid oxides. The influence of defects (e.g. O-vacancies, steps, kinks, etc.) will be investigated. Initially, we will focus on Fe oxide materials and compare them with Al oxides. Density functional theory (DFT) coupled with statistical thermodynamics will be used. The accuracy of DFT results will be critically evaluated.