Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 14: Oxide Surfaces: Adsorption and Reactivity
O 14.7: Talk
Monday, March 16, 2015, 16:30–16:45, MA 042
Density Functional Theory study of adatom and metal cluster adsorption on metal supported thin Zirconia films — •Wernfried Mayr-Schmölzer, Florian Mittendorfer, and Josef Redinger — Center of Computational Materials Science, TU Vienna
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. Therefore a detailed understanding of adsorption on zirconia films is crucial for these applications.
We present results of DFT calculations of adsorption of metal adatoms and clusters on a thin zirconium oxide film supported by a Pt3Zr substrate. This alloy is very stable and can be used to experimentally grow thin ZrO2 films by oxidation. The calculations were performed using the Vienna Ab-Initio Simulation Package (VASP) employing standard PBE and van-der-Waals density functionals.
The binding mechanism and interaction of adsorbed transition metal adatoms such as gold, silver, nickel and palladium was investigated. For gold we only find weak physisorption while the other metals show significantly higher adsorption energies. Additionally we present results of the adsorption of larger transition metal clusters on the oxide film and an analysis of their charged state.
This work has been supported by the Austrian Science Fund under the project number F4511-N16.