Regensburg 2025 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 33: Modeling and Simulation of Soft Matter IV
CPP 33.1: Vortrag
Donnerstag, 20. März 2025, 11:45–12:00, H34
Understanding COF/Electrode interfaces for electrocatalysis using DFT and molecular simulations — •Henrik Stooß1, Philip Stärk1,2, and Alexander Schlaich1 — 1Institute for Atomistic Modeling of Materials in Aqueous Media, Hamburg University of Technology, Hamburg — 2SC SimTech, University of Stuttgart, Stuttgart
This study explores the complex dynamics at electrode/electrolyte interfaces under constant potential, crucial for advancing electrocatalysis and designing efficient energy systems, by combining advanced computational techniques to gain insights into mechanisms at these interfaces. We perform Density Functional Theory (DFT) simulations while maintaining a constant electrode potential. Despite challenges and computational costs, the DFT simulations provide insights into the electronic structure and behavior of electrode surfaces. We then parameterize a classical model based on the DFT data, enabling simulations of larger systems over longer timescales for comprehensive comparison with experimental ATR-SEIRAS data. This approach offers a detailed understanding of adsorption and transport phenomena at the electrode interface, potentially leading to better electrolyte compositions and improved electrode designs. This work advances the connection between first-principles calculations and experimental observations for material design.
Keywords: Density functional theory; Modecular dynamics; Electrolysis; Interfaces; Constant potential