Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 65: Solid-liquid interfaces: Reactions and electrochemistry II
O 65.7: Talk
Wednesday, March 11, 2026, 16:30–16:45, TRE/PHYS
Simulation of catalytic and corrosive processes via Thermopotentiostat Molecular Dynamics — •Andreas Kretschmer1, Samuel H. Mattoso2, Jing Yang2, Ahmed Abdelkawy2, Mira Todorova2, Jörg Neugebauer2, and Markus Valtiner1 — 1Institute of Applied Physics, TU Wien, 1040 Wien, Austria — 2Max-Planck-Insitute of Sustainable Materials GmbH, Max-Planck-Straße 1, 40237 Düsseldorf, Germany
Ab Initio Molecular Dynamics (MD) provides valuable insights in dynamic processes at solid liquid interfaces on the electronic level. However, electrified interfaces have been inaccessible due to the interaction of charged systems with the periodic images. The recently developed thermopotentiostat enables the use of electric fields across a solid/liquid interface by a computational electrode. This electrode consists of a fixed layer of Ne atoms, which confines the water, and provides a compensating charge to keep the cell charge-neutral. The thermopotentiostat updates the charge of the Ne atoms after every MD step to drive the potential difference towards a desired value on average. The electronic minimization then distributes the charge, leading to a corresponding counter charge on the electrode surface, allowing the study of dynamic processes under the influence of electric fields. We apply this method to 2 model systems, one is a single Pt atom supported on two layers of graphene to study catalytic processes with water, the second is a Zn surface to study corrosion processes under H evolution at the interface in anodic and cathodic conditions.
Keywords: DFT; Solid-liquid interface; Thermopotentiostat; Molecular Dynamics