Dresden 2026 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: French-German Session: Simulation Methods and Modeling of Soft Matter II
CPP 14.5: Vortrag
Montag, 9. März 2026, 18:15–18:30, ZEU/LICH
Understanding electrode/electrolyte interfaces for electrocatalysis using constant potential DFT simulations — •Henrik Stooß1, Philipp Stärk2, and Alexander Schlaich1 — 1Institute for Physics of Functional Materials, Hamburg University of Technology, 21071 Hamburg — 2Institute for Computational Physics, Universität Stuttgart, 70569 Stuttgart
This study explores the complex dynamics at electrode/electrolyte interfaces under constant potential, which is crucial for advancing electrocatalysis and designing efficient energy systems. We combine advanced computational techniques to gain insights into the mechanisms at these interfaces. Specifically, we perform Density Functional Theory (DFT) simulations of interfacial systems while maintaining a constant electrode potential. Despite the associated challenges and computational costs, these simulations provide valuable insights into the electronic structure and behavior of electrode surfaces. We calculate IR spectra of water in front of a gold electrode at different applied potentials and compare the results with experimental ATR-SEIRAS data, thereby strengthening the connection between first-principles calculations and experimental observations for material design.
Keywords: Density functional theory; modecular dynamics; Catalysis; Interfaces; Constant potential