Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 42: Solid-Liquid Interfaces: Reactions and Electrochemistry - Theory II

O 42.2: Vortrag

Dienstag, 21. März 2017, 14:15–14:30, WIL B321

Thermodynamic sampling of the electrode potential on a Pt(111) electrode from first principles — •Sung Sakong and Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany

The potential of zero charge (pzc) is an important electrochemical quantity that is determined by the work function of a metal covered by an ion-free water film. Recently we derived the pzc from large scale ab initio molecular dynamics simulations by statistically averaging the work function [1] and reproduced the experimentally observed value. However, hydronium and hydroxyl ions can be present in the water film at metal electrodes created by the self-ionization of water. We have studied the consequences of the creation of these ions on the water properties separately. They modify the charge distribution at the water-metal interface. Consequently, the local dipole field and thus also the work function are influenced by the ions. Furthermore, we will establish a connection to computationally less demanding methods for the description of electrochemical water metal interfaces [2].

[1] S. Sakong, K. Forster-Tonigold, and A. Groß J. Chem. Phys. 144, 194701 (2016)

[2] S. Sakong and A. Gross, ACS Catal. 6, 5575 (2016).