Journal article
Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles
Department of Physics, Technical University of Denmark1
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark2
Center for Individual Nanoparticle Functionality, Centers, Technical University of Denmark3
Center for Nanoteknologi, Centers, Technical University of Denmark4
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.
Language: | English |
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Year: | 2007 |
Pages: | 126101 |
ISSN: | 10797114 and 00319007 |
Types: | Journal article |
DOI: | 10.1103/PhysRevLett.99.126101 |
ORCIDs: | Bligaard, Thomas and Nørskov, Jens Kehlet |