Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles.
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.
Karlberg
G S
GS
Center for Atomic-Scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, Denmark.
Jaramillo
T F
TF
Skúlason
E
E
Rossmeisl
J
J
Bligaard
T
T
Nørskov
J K
JK