Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 29: Poster Session - Solid-liquid Interfaces: Structure, Spectroscopy

O 29.2: Poster

Monday, March 16, 2020, 18:15–20:00, P1A

Ion adsorption and interface potentials of electrolyte solutions in contact with Au(111) including polarizability effects — Victor G. Ruiz¹, Zhujie Li², Matej Kanduč³, and •Joachim Dzubiella^1,2 — ¹Research Group for Simulations of Energy Materials, Helmholtz-Zentrum Berlin — ²Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, Freiburg, Germany — ³Department of Theoretical Physics, Jozef Stefan Institute, Ljublijana, Slovenia

Solid-liquid interfaces (SLI) are of growing interest to basic science and technology. SLI including gold (Au) have received much attention due to applications in catalysis and biotechnology. The need of including biomolecular and ionic species in the aqueous environment within atomistic simulations necessitates the accurate inclusion of charge and fluctuations effects of the liquids [Small 12, 2395 (2016)]. The formed interfaces are complex due to the interplay of van der Waals (vdW) interactions, covalent bonds, and image-charge effects induced by the highly polarizable Au surface. Using a polarizable Lennard-Jones potential [I. Geada, et al, Nat. Comm. 9, 716 (2018)], we present molecular dynamics simulations of ionic adsorbates on Au(111) which include image-charge effects induced in the metal surface in a classical approximation. We present studies on the adsorption structures and interface electrostatic potentials of sodium chloride, sodium nitrophenolate, and sodium hexacyanoferrate salts, showing the influence which image-charge effects have on the interfacial microstructures and electrostatic properties.