SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 8: Poster Session I: Solid-liquid interfaces: Structure, spectroscopy
O 8.5: Poster
Montag, 1. März 2021, 10:30–12:30, P
Water structure at Pb(100) and (111) surfaces studied with the interface force field — •Oskar Cheong1,3, Michael H. Eikerling1,2, 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
The activity and selectivity of vital electrochemical reactions such as the oxygen evolution reaction or the CO2 reduction reaction strongly depend on the solvent structure at the metal-electrolyte interface. In this realm, ab initio as well as classical molecular dynamics (AIMD and CMD) simulations are harnessed to study the structure and dynamics of water at metal surfaces. AIMD provides high accuracy but is restricted to short time- and length-scales. CMD allows simulating larger scales. However, the accuracy of CMD depends on the force field applied to describe interatomic interactions. We present results of CMD investigation of water structures on Pb metal surfaces performed with the interface force field [1]. On comparable time- and length-scales, AIMD water structures were reproduced. However, on much larger scales CMD yields different, more stable and better equilibrated water structures [2]. This clearly shows the large potential of CMD for efficient statistical sampling of atomic structures at the interfaces. [1] Heinz et al., Langmuir. 29, 1754 (2013). [2] Cheong et al. submitted (2021).