title: Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method.
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.
authors.affiliation: Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany.
authors.forename: Sung
authors.initials: S
authors.lastname: Sakong
authors.affiliation: Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany.
authors.forename: Maryam
authors.initials: M
authors.lastname: Naderian
authors.affiliation: Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA.
authors.forename: Kiran
authors.initials: K
authors.lastname: Mathew
authors.affiliation: Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA.
authors.forename: Richard G
authors.initials: RG
authors.lastname: Hennig
authors.affiliation: Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany.
authors.forename: Axel
authors.initials: A
authors.lastname: Groß