SKM 2023 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 73: Metal Substrates: Adsorption and Reaction of Small Molecules II
O 73.4: Vortrag
Donnerstag, 30. März 2023, 11:15–11:30, CHE 91
Approaching electrochemical interfaces by computational spectroscopy — •Holger Euchner1, Jongmin Kim1,2, Margot Guidat1, Mario Löw2, and Matthias M. May1,2 — 1Institute of Physical and Theoretical Chemistry, Universität Tübingen, 72076 Tübingen, Germany — 2Institute of Theoretical Chemistry, Universität Ulm, 89081 Ulm, Germany
Understanding interfacial processes on the atomistic scale is essential for improving and tailoring the performance of electrochemical devices. Unfortunately, due to limited experimental access to the electrochemical interface such understanding is difficult to obtain. Applying reflection anisotropy spectroscopy (RAS), an operando optical high resolution technique, to electrochemical interfaces can help to overcome this issue. However, the information contained in experimental RAS spectra needs to be interpreted by comparison with those of computational model systems. In this work, we present computationally determined spectra for different metal electrode surfaces and analyze the impact of adsorbants on the resulting RAS signal. For this purpose, the surface dielectric function is determined by applying the random phase approximation. Finally, the obtained spectra are compared to available experimental data, showing the potential power of this approach.