Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 10: Solid-liquid Interfaces I

O 10.8: Vortrag

Montag, 31. März 2014, 12:15–12:30, WIL A317

Ab initio molecular dynamics approach to adsorption processes of water molecules on Pt surface — •Maryam Naderian and Axel Groß — Institute of Theoretical Chemistry, University of Ulm, D-89069 Ulm, Germany

The processes involved in the interaction of water with surfaces play a very important role in the fields of electrochemistry and surface science. We perform ab initio molecular dynamics (AIMD) simulations to address the adsorption process of water molecules on Pt(111). The AIMD simulations are based on periodic density functional theory calculations using the RPBE funtional in connection with disperssion correction, as the correct wetting behavior of water on close-packed metal surfaces is reproduced by using the RPBE-D3 aproach [1]. Special attention is paid to the role of the internal degrees of freedom of the water molecules upon impinging on the Pt substrate, as temporary kinetic energy from the center-of-mass motion might be transferred into vibrations and rotations thus leading to a more efficient energy dissipation which is crucial for molecular adsorption [2]. Furthermore, the sticking probability will be presented as a function of initial kinetic energy of water and/or water coverage. Also the initial processes of the water network formation on metal surfaces shall be addressed based on AIMD trajectories.
[1] K. Tonigold and A. Groß, J. Comput. Chem. 33, 695-701 (2012) .
[2] A. Groß et al, Surf. Sci. 539, L542-L548 (2003).