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O: Fachverband Oberflächenphysik
O 60: Solid-Liquid Interfaces III: Reactions and Electrochemistry
O 60.5: Topical Talk
Wednesday, March 20, 2024, 16:00–16:30, MA 042
Ab initio insights into atomistic processes at electrified solid/liquid interfaces — •Mira Todorova1, Jing Yang1, Sudarsan Surendralal1, Florian Deißenbeck1, Stefan Wippermann1,2, and Jörg Neugebauer1 — 1Max-Planck-Insitut für Eisenforschung GmbH, Düsseldorf, Germany — 2Phillips-Universität Marburg, Germany
Many of the challenges we face today towards achieving a greener economy focus on processes occurring at electrified solid/liquid interfaces. Understanding how the interactions between the solid, the liquid and dissolved species are affected by the applied potential will aid our ability to achieve rational design and targeted optimization of relevant processes. Ab initio molecular dynamic simulations have proven an indispensable tool to gain insights at the scale of atoms and electrons. The talk will present insights into reactions at electrified solid/liquid interfaces enabled by our recent developments of a thermopotentiostat [1,2], and the coupling of DFT calculations with thermodynamic models. The power of these approaches will be demonstrated for two examples: H adsorption on the Pt electrode [3] and Mg surface stability and dissolution.
[1] S. Surendralal, M. Todorova, M. Finnis, and J. Neugebauer, Phys. Rev. Lett. 120, 246801 (2018)
[2] F. Deißenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, and S. Wippermann, Phys. Rev. Lett. 126, 136803 (2021)
[3] S. Surendralal, M. Todorova, and J. Neugebauer, Phys. Rev. Lett. 126,166802 (2021)
Keywords: electrochemistry; density functional theory modelling; metal/water interfaces