Interaction of water with metal oxide surfaces - Computational studies on thin film models (C02)

利用计算方法研究了金属氧化物对水的反应性质及其表面相应的吸附现象。这些研究将与实验伙伴密切合作进行。目的是了解在明确定义的固体氧化物表面模型中，随着水负载的增加，是否以及哪些变化会在原子水平上发生。缺陷（如空位、台阶、扭结等）的影响将被研究。首先，我们将重点关注铁氧化物材料，并将其与铝氧化物进行比较。密度泛函理论（DFT）将与统计热力学相结合。DFT结果的准确性将被严格评估。

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 colla-boration 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.