Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 64: Focussed Session: Solid-liquid Interfaces I

O 64.6: Vortrag

Donnerstag, 14. März 2013, 12:45–13:00, H31

Interfacial water properties at room temperature: a comparison between PBE and RPBE-D3 — •Tanglaw Roman and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm/Germany

In studying the properties of solid-liquid interfaces at ambient temperature, using ab initio molecular dynamics (AIMD) is advantageous because of its reliable description of metal-water interaction. In this talk we will be discussing results of investigations motivated by the suggestion that the dispersion-corrected RPBE functional (RPBE-D3) gives a more reasonable description of both the intermolecular water-water and water-metal interaction, compared with the more popular PBE functional [1]. More specifically, we point out differences between PBE and RPBE-D3 results for room-temperature interfacial water structure on three surfaces: (1) ideal Pt(111), (2) pseudomorphic Ru monolayer on Pt, on which water more strongly adsorbs, and (3) hydrogen-covered Pt, on which water more weakly adsorbs [2]. Three trajectories are used for each case, made distinct by how the interfacial bilayer is initially configured: H-up, H-down, and completely random in terms of both water molecule positions on the Pt surface and molecular orientation.

[1] K. Tonigold, A. Groß, J. Computational Chem. 33 (2012) 695.

[2] T. Roman, A. Groß, Catalysis Today, in press.