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Phys Rev Lett. 2007 Sep 21;99(12):126101. Epub 2007 Sep 17.

Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles.

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  • 1Center for Atomic-Scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, Denmark.

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.

PMID:
17930522
DOI:
10.1103/PhysRevLett.99.126101
[PubMed]
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