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O: Fachverband Oberflächenphysik

O 36: Poster Session II (Metals; Nanostructures at surfaces; Surface or interface magnetism; Spin-Orbit Interaction at Surfaces; Electron and spin dynamics; Surface dynamics; Methods; Theory and computation of electronic structure)

O 36.44: Poster

Dienstag, 15. März 2011, 18:30–22:00, P4

AIMD simulations of adsorption processes of water on metal surfaces — •Anja Kobel and Axel Gross — Institute for Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany

Studying surface adsorption processes, ab initio molecular dynamics (AIMD) simulations have proven a useful tool for obtaining statistically meaningful results with respect to kinetic quantities such as sticking coefficients. There have been various investigations considering surface adsorption of diatomic molecules, hydrogen in particular, employing AIMD [1]. We focus in our study on the quantitative modelling of the interaction of water on a platinum(111) surface, evaluating an ensemble of AIMD trajectories. This will provide insight into reaction probabilities and distributions of molecules beyond diatomics and give important trend understanding for more complex molecules. Besides the adsorption of single molecules on clean metal surfaces, we also consider the adsorption of water molecules on water-precovered metal surfaces in order to address the first steps of the formation of a water layer on a metal surface.

[1] A. Groß, ChemPhysChem 11, 1374 (2010).