Regensburg 2007 – scientific programme

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O: Fachverband Oberflächenphysik

O 56: Symposium: The Solid-Liquid Interface: A Challenge for Theoreticians I

O 56.1: Invited Talk

Thursday, March 29, 2007, 15:45–16:15, H36

Computer Simulation of Electrochemical Reactions at the Water / Metal Interface — •Eckhard Spohr — IWV-3, Forschungszentrum Jülich, D-52425 Jülich

The interface between an (aqueous) electrolyte solution and a (noble) metal is the microscopic structural and dynamical heart of many electrochemical phenomena and has over the last 20 years attracted significant efforts in pure theory, electronic structure calculations and atomistic computer simulations. Recently, significant progress has been reached by merging concepts of electronic structure theory with dynamical simulations. At the same time, force field-based simulations will continue to be important, in view of the many-body nature of the interface.

Two topics from recent work in our group will be discussed. (i) A density functional theory / molecular dynamics study of methanol oxidation at the water / platinum interface unambiguously showed that interfacial water on a platinum surface is not only a spectator but actively participates in the oxidation process [1]. (ii) The chemical reaction dynamics was studied during the primary steps of the hydrogen evolution reaction in aqueous environment. The objective, to gain insight into the potential and metal dependence of this reaction, mandated the use of an empirical valence bond force field [2].

[1] C. Hartnig, J. Grimminger and E. Spohr, Electrochim. Acta 52, in press.

[2] F. Wilhelm, W. Schmickler, R. Nazmutdinov and E. Spohr, in preparation.