title: Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles.
abstract: Cyclic voltammetry is a fundamental experimental method for characterizing electrochemical surfaces. Despite its wide use, a way to quantitatively and directly relate cyclic voltammetry to ab initio calculations has been lacking. We derive the cyclic voltammogram for H on Pt(111) and Pt(100), based solely on density functional theory calculations and standard molecular tables. By relating the gas phase adsorption energy to the electrochemical electrode potential, we provide a direct link between surface science and electrochemistry.
authors.affiliation: Center for Atomic-Scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, Denmark.
authors.forename: G S
authors.initials: GS
authors.lastname: Karlberg
authors.forename: T F
authors.initials: TF
authors.lastname: Jaramillo
authors.forename: E
authors.initials: E
authors.lastname: Skúlason
authors.forename: J
authors.initials: J
authors.lastname: Rossmeisl
authors.forename: T
authors.initials: T
authors.lastname: Bligaard
authors.forename: J K
authors.initials: JK
authors.lastname: Nørskov