SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 43: Mini-Symposium: Electrified solid-liquid interfaces II

O 43.2: Hauptvortrag

Dienstag, 2. März 2021, 14:05–14:40, R1

Design and application of an ab initio electrochemical cell — Sudarsan Surendralal, Florian Deißenbeck, Stefan Wippermann, Christoph Freysoldt, Mira Todorova, and •Jörg Neugebauer — Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany

Having accurate simulation techniques to explore and predict the structure and chemical reactions at the electrified electrode-water interface will be crucial to overcome major materials limitations related to energy-conversion, storage and sustainability. The last few years showed some exciting new developments that allow us a realistic description of electric fields at the interface and to (thermo)-potentiostat the electrode potential [1, 2]. These approaches are easy to implement in standard and well-established first principles codes and allow us thus to address and resolve pressing materials science questions in electrochemistry or corrosion sciences. The talk will give a brief overview over the key concepts of these new methodologies and show their application for two examples: The role of the hydrogen evolution reaction (HER) in the corrosion of Mg [1] and the role of water co-adsorption on the electrode potential and HER on Pt surfaces [3].

[1] S. Surendralal, M. Todorova, M. Finnis, J. Neugebauer, PRL 120, 246801 (2018).

[2] F. Deißenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann, PRL (under review), arXiv:2003.08156 .

[3] S. Surendralal, M. Todorova, J. Neugebauer, PRL (under review).