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O: Fachverband Oberflächenphysik

O 3: Metal Substrates: Adsorption and Reaction of Small Molecules I

O 3.5: Talk

Monday, March 27, 2023, 11:30–11:45, CHE 91

Atomistic investigations on the effect of vibrational excitation on O₂ adsorption on Pt surfaces — •Simon Homann, Björn Kirchhoff, and Timo Jacob — Institute of Electrochemistry, Ulm University, D-89081 Ulm

Platinum is considered an excellent model system for surface studies and is also an important heterogeneous catalyst. Combined with non-thermal plasmas, many studies found an improvement in turn-over frequency compared to thermal catalysis with the non-excited gas phase. One possible contender towards an explanation of this is the interaction of the vibrationally excited molecules in the plasma with the metal surface. As a first proof of concept, we present in this study Born-Oppenheimer molecular dynamics simulations of vibrationally excited Oxygen on low-indexed Platinum surfaces using a reactive force field (ReaxFF). The vibrational density of states simulated this way is in agreement with typical results obtained, e.g. from kinetic modeling of the plasma afterglow. The higher vibrational energy leads to an altered adsorption behavior in terms of dissociation and preferred adsorption positions, as well as changes in surface morphology.