Dresden 2014 – scientific programme

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O: Fachverband Oberflächenphysik

O 10: Solid-liquid Interfaces I

O 10.5: Talk

Monday, March 31, 2014, 11:30–11:45, WIL A317

The structure of water at metal interfaces — •Tanglaw Roman and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm/Germany

The structure of water and adsorbed ions at the interface between a metal electrode and an electrolyte solution directly impacts the electrode potential, and vice versa [1]. Although water has been the subject of countless experimental and theoretical investigations, the details of its structure at electrochemical interfaces are still the subject of debate [2]. In this talk, we will discuss ab initio molecular dynamics investigations for interfaces involving Cu, Pt, and Ag. Water is introduced using different surface area densities through supercells that are unbiased to the formation of bilayers. Dispersion corrections are added to energies obtained using the RPBE functional which is necessary in order to obtain the correct wetting behavior of water [3].

[1] S. Schnur and A. Groß, New J. Phys. 11, 125003 (2009). [2] T. Roman and A. Groß, Catal. Today. 202, 183 (2013). [3] K. Tonigold and A. Groß, J. Comput. Chem. 33, 695 (2012).