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O: Fachverband Oberflächenphysik
O 45: Solid-Liquid Interfaces II: Reactions and Electrochemistry
O 45.5: Vortrag
Dienstag, 17. März 2020, 11:45–12:00, WIL C107
Electrically triggered reactions at interfaces — •Florian Deissenbeck1, Lei Yang1, Marc Pander1, Fang Niu2, Andreas Erbe1, Christoph Freysoldt1, Mira Todorova1, Jörg Neugebauer1, and Stefan Wippermann1 — 1Max-Planck-Institut für Eisenforschung, Germany — 2NTNU Trondheim, Norway
Presently, few experimental techniques are able to directly probe the microscopic structure of solid-liquid interfaces. In order to develop robust strategies to interpret experiments and validate theory, we carried out ab initio molecular dynamics (AIMD) calculations for interfaces between liquid water and well-controlled prototypical semiconductor substrates, supplemented by attenuated total internal reflection (ATR-IR) spectroelectrochemical measurements. We introduce a potentiostat scheme, allowing us to perform MD simulations either at constant electric field or constant dielectric displacement. We discuss interactions between commonly used thermostats and the potentiostat, and suggest to introduce temperature-induced dipole fluctuations directly into the potentiostat scheme. This new approach has been validated by extensive benchmarks and is shown to not affect the vibrational spectra at the solid-liquid interface. Support from BMBF NanoMatFutur grant No. 13N12972 is gratefully acknowledged.