Density Functional Theory Study Of The Electrochemical Interface Between A Pt Electrode And An Aqueous Electrolyte Using An Implicit Solvent Method

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. (C) 2015 AIP Publishing LLC.