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

• Published in: The Journal of chemical physics Vol. 142; no. 23; p. 234107
• Main Authors: Sakong, Sung, Naderian, Maryam, Mathew, Kiran, Hennig, Richard G, Groß, Axel
• Format: Journal Article
• Language: English
• Published: United States 21.06.2015
• ISSN: 1089-7690
• DOI: 10.1063/1.4922615

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.