Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

Sung Sakong; Maryam Naderian; Kiran Mathew; Richard G Hennig; Axel Groß

doi:10.1063/1.4922615

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

J Chem Phys. 2015 Jun 21;142(23):234107. doi: 10.1063/1.4922615.

Authors

Sung Sakong¹, Maryam Naderian¹, Kiran Mathew², Richard G Hennig², Axel Groß¹

Affiliations

¹ Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany.
² Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA.

PMID: 26093550
DOI: 10.1063/1.4922615

Abstract

We present a computational study of the interface of a Pt electrode and an aqueous electrolyte employing semi-empirical dispersion corrections and an implicit solvent model within first-principles calculations. The electrode potential is parametrized within the computational hydrogen electrode scheme. Using one explicit layer, we find that the most realistic interface configuration is a water bilayer in the H-up configuration. Furthermore, we focus on the contribution of the dispersion interaction and the presence of water on H, O, and OH adsorption energies. This study demonstrates that the implicit water scheme represents a computationally efficient method to take the presence of an aqueous electrolyte interface with a metal electrode into account.