Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 64: Focussed Session: Solid-liquid Interfaces I

O 64.5: Topical Talk

Thursday, March 14, 2013, 12:15–12:45, H31

Interaction of Pt-nanoparticles with graphitic carbon structures - a computational study — •Alexander A. Auer, Wolfgang B. Schneider, and Udo Benedikt — Max-Planck Institut für Chemische Energie Konversion

In heterogeneous electrocatalysis, often the lifetime and stability of a catalyst are the bottleneck for the performance of a catalyst. For the oxygen reduction reaction, for example, usually Pt Nanoparticles on amorphous carbon are and one degradation mechanism that is frequently observed is the detachment of nanoparticles from the support.

While the attachment of nanoparticles to carbon surfaces in electrocatalysis is interesting in itself, the question arises what the basic interaction of metallic structures and conjugated carbon structures is in general.

In this contribution we present work on the interaction of platinum nanoparticles in the size of a few atoms up to 1 nm with graphitic carbon structures, modelled by patches of graphene, using quantum chemical methods. We focus on the type and strength of interaction as well as the possibility to increase adhesive forces. Fruthermore, some insights will be discussed on how electrochemical reactions can be modelled using quantum chemical methods including the electrochemical potential and explicit or implicit representations of the solvent.