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    1. Friedrich-Alexander-Universität
    2. Naturwissenschaftliche Fakultät
    3. Department Chemie und Pharmazie

    Department of Chemistry and Pharmacy

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    Research

    In page navigation: Computer Chemistry Center
    • People and Groups
      • Prof. Dr. Petra Imhof
      • Prof. Dr. Tim Clark
      • Prof. Dr. Bernd Meyer
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      • Prof. Dr. Carolin Müller
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    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
    Friedrich Alexander University Erlangen-Nürnberg
    Department of Chemistry and Pharmacy

    Nikolaus-Fiebiger-Str. 10
    91058 Erlangen
    Germany
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