Research
Scientific Interests:
Our main research interest is the investigation of various physical and chemical problems in surface and materials science using density-functional based ab-initio methods. For the study of structural and dynamic properties surfaces, adsorbates and interfaces we use the MBPP Mixed-Basis Pseudopotential code (which has been and is still developed in our group in close collaboration with other scientific partners) and the CPMD Car-Parrinello Molecular Dynamics program package.
Surface Science / Heterogeneous Catalysis
Our group takes part in two projects (C6 and C11) in the Bochum collaborative research center (Sonderforschungsbereich) SFB 558 “Metal-Substrate Interactions in Heterogeneous Catalysis“. The SFB 558 is focused on the study of the methanol synthesis reaction from synthesis gas (CO, CO2, H2) over ZnO- and Cu/ZnO-based catalysts. Specific investigations are being performed in the following fields:
- structure and composition of the catalyst surfaces at reaction conditions
- atomisitic origin of morphological changes of oxide supported metal clusters (“strong metal-support interaction”)
- structure and properties of adsorbates (in particular water) on oxide surfaces
- calculation of STM images
Materials Science
- intermetallic compounds: properties of atomic defects, mechanisms of self-diffusion
- ferroelectric materials: modification of ferroelectricity at surfaces and interfaces (domain walls), critical thickness of ferroelectric thin films, ferroelectric properties of artificially layers perovskite oxides
- atomic and electronic strucuture of metal/oxide interfaces
Method Development
- mixed-basis pseudopotential code (MBPP) for periodic systems
- parametrization of tight-binding models and bond-order potentials from full DFT calculations