SurfaceScience21 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 80: Poster Session VI: Poster to Mini-Symposium: Electrified solid-liquid interfaces I
O 80.5: Poster
Mittwoch, 3. März 2021, 13:30–15:30, P
Parameterization of ESM-RISM for the Pt(111)-Electrolyte Interface — •Rebekka Tesch1,2,3, Michael H. Eikerling1,2,3, and Piotr M. Kowalski1,2 — 1Theory and Computation of Energy Materials (IEK-13), Forschungszentrum Jülich, 52425 Jülich, Germany — 2Jülich Aachen Research Alliance, JARA-CSD and JARA-ENERGY, 52425 Jülich, Germany — 3Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, 52062 Aachen, Germany
Modeling of electrode/electrolyte interfaces at the atomic scale under applied potential is essential for understanding electrocatalytic reactions. A promising approach to treat the coupled interface phenomena is the Effective Screening Medium Reference Interaction Site Method (ESM-RISM) [1] that combines Density Functional Theory with the integral theory of liquids. However, ESM-RISM implements Lennard-Jones (LJ) interaction potentials for electrolyte-electrolyte and electrode-electrolyte interactions. The choice of LJ parameters is thus crucial for obtaining a realistic description, but these parameters are rarely transferable. To address this issue we fit the LJ parameters to reproduce ab initio electrolyte density profiles for the Pt(111)-aqueous electrolyte interface. We also scrutinize the choices of further input parameters in the ESM-RISM implementation [2]. These steps yield a more accurate description of the Pt(111)-electrolyte interface.
[1] Nishihara and Otani, Phys. Rev. B 96, 115429, 2017.
[2] Fernandez-Alvarez and Eikerling, ACS Appl. Mater. Interfaces 11, 46, 43774, 2019.