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

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 schem...