SKM 2023 – scientific programme
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O: Fachverband Oberflächenphysik
O 86: Solid-Liquid Interfaces II: Reactions and Electrochemistry I
O 86.3: Topical Talk
Thursday, March 30, 2023, 15:30–16:00, TRE Phy
Novel concepts to simulate electrified liquid/solid interfaces from first principles — Florian Deißenbeck1, Christoph Freysoldt1, Mira Todorova1, Jörg Neugebauer1, and •Stefan Wippermann1,2 — 1Max-Planck-Institut für Eisenforschung — 2Philipps-Universität Marburg
Ab initio techniques have revolutionized the way how theory can help practitioners to discover and design new materials, and explore critical mechanisms. Achieving an atomistic understanding of electrochemical processes is imperative to realize disruptive innovations, e.g. power-to-X devices, supercapacitors, metal-air batteries, new concepts in sustainable metallurgy. A well known example, how novel concepts can impact our ability to perform such studies is the introduction of temperature control into ab initio simulations. The analogous technique to model electrochemical systems - potential control - is just emerging.
We recently introduced a “thermopotentiostat”: a novel approach to control the electrode potential in molecular dynamics (MD) simulations [1], that can be straightforwardly implemented into any density-functional code [2]. Here, we provide a perspective on the key concepts of simulating electrified liquid/solid interfaces via ab initio MD at controlled electrode potential. To highlight the opportunities provided by these developments we discuss the dielectric response and splitting of liquid water in contact with electrified semiconductor 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