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O: Fachverband Oberflächenphysik

O 8: Solid-liquid interfaces: Structure, Spectroscopy I

O 8.3: Vortrag

Montag, 12. März 2018, 11:00–11:15, MA 144

Structure of electrochemical electrode-electrolyte interfaces — •Florian Gossenberger and Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany

In electrochemistry, the atomistic structure at the solid-liquid interface has a strong influence on electrocatalytic reactions. Therefore it is of fundamental importance to understand surface properties like adsorbate structures at particular thermodynamic conditions e.g. pH, electrolyte-concentration and electrode potential first, before looking at any reaction at this interface. We adressed the structure of a Pt(111) electrode in a the presence of protons and halides in the electrolytes based on density functional theory calculations [1] using the concept of the computational hydrogen electrode (CHE). This represents an efficient method to combine total energy calculations from density functional theory with thermodynamic properties of electrochemistry. We have now extended these studies to analyze the co-adsorption of (bi)sulfate and hydrogen. We will discuss the important role of water molecules in stabilizing the resulting adsorbate structures.

[1] F. Gossenberger, T. Roman and A. Groß, Electrochim. Acta 216, 152 (2016).