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

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 234149247

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.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1109: Understanding of Oxide/Water Systems at the Molecular Scale: Structural Evolution, Interfaces and Dissolution
• Applicant Institution: Humboldt-Universität zu Berlin
• Project Heads: Dr. Joachim Paier; Professorin Dr. Elena Voloshina