Berlin 2024 – scientific programme

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O: Fachverband Oberflächenphysik

O 32: Poster: Solid-Liquid Interfaces

O 32.11: Poster

Tuesday, March 19, 2024, 18:00–20:00, Poster C

Benchmarking various ab initio and empirical models to describe electrified water-metal interfaces — •Samuel Mattoso, Mira Todorova, Stefan Wippermann, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung , Max-Planck-Straße 1, 40237 Düsseldorf

Modeling of electrified water-metal interfaces provides valuable insights into processes at solid/liquid interfaces and suggests routes towards improving clean energy storage and production, corrosion protection and sustainable electrocatalysis. Density functional theory (DFT) is often the tool of choice. A faithful description of metal-water interfaces requires an equally accurate description of both the solid and the liquid phase, in addition to the interface between them. To this end, we explore the impact of different exchange-correlation functionals on relevant bulk properties, such as the water radial distribution function and metal lattice constant. We then use H adsorption to probe our accuracy in describing the Au(111) surface, before employing DFT-based molecular dynamics (MD) simulations to explore the behavior of H at the Au(111)/water interface. In addition, we discuss the employed workflows, encompassing both classical and quantum mechanical, static and dynamic calculations, also under applied bias.

Keywords: Electrochemistry; metal-water interfaces; DFT; AIMD; adsorption