Regensburg 2013 – scientific programme
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O: Fachverband Oberflächenphysik
O 66: Oxide Surfaces II
O 66.10: Talk
Thursday, March 14, 2013, 12:45–13:00, H42
Density Functional Theory study of adatom adsorption on metal supported thin Zirconia films — •Wernfried Mayr-Schmölzer, Florian Mittendorfer, and Josef Redinger — Center of Computational Materials Science, Technical University of Vienna, Austria
Zirconium dioxide is a material with many interesting properties, which make it useful for various technological applications, for example as a solid electrolyte in solid-oxide fuel-cells or as an oxygen gas sensor.
We present the results of DFT calculations of the interface between thin zirconium oxide films and supporting metals like Pt3Zr and Pd3Zr. Both substrates are very stable and can be used to experimentally grow thin ZrO2 films by oxidation. Using the Vienna Ab-initio Simulation Package (VASP) employing both standard PBE and van-der-Waals density functionals a thorough investigation of the structural and electronic properties was done of both small model cells and the experimentally found large super cells. Furthermore the changes induced by oxygen vacancies were studied. The ground state structure was confirmed by simulation of the resulting core level spectra.
Additionally we investigated the adsorption of late transition metals such as Gold or Nickel on the supported zirconium oxide film. Furthermore the behavior of water molecules on the surface generated by the thin Zirconia film was investigated.
This work has been supported by the Austrian Science Fund under the project number F4511-N16.