SKM 2023 – scientific programme
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O: Fachverband Oberflächenphysik
O 69: Poster: Solid-Liquid Interfaces
O 69.7: Poster
Wednesday, March 29, 2023, 18:00–20:00, P2/EG
Exploring charge transfer at electrified interfaces via ab initio thermopotentiostat molecular dynamics — •Florian Deißenbeck1, Mira Todorova1, Christoph Freysoldt1, Jörg Neugebauer1, and Stefan Wippermann1,2 — 1Max-Planck-Institut für Eisenforschung, Düsseldorf — 2Philipps-Universität Marburg
Developing accurate simulation techniques to explore and predict structural properties and chemical reactions at electrified liquid/solid interfaces will be critical to surmount materials-related challenges in the context of energy conversion and storage. Exciting progress in recent years allows us now to realistically describe electric fields at charged surfaces from first principles. Building on these techniques, we recently introduced a “thermopotentiostat”: a novel approach to control the electrode potential in molecular dynamics (MD) simulations [1]. We demonstrate how to implement the thermopotentiostat into density-functional codes [2]. Using ab initio thermopotentiostat MD simulations, we explore the splitting of liquid water and charge transfer reactions at electrified Si and Ge surfaces.
[1] F. Deißenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, Phys. Rev. Lett 126, 136803 (2021)
[2] F. Deißenbeck, S. Wippermann, arXiv:2209.04363