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[×ÊÔ´] ¡¾Ç¿ÁÒÍÆ¼ö¡¿µÚÒ»ÐÔ¼ÆËãÄ£ÄâCyclic voltammetry

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title£ºCyclic Voltammograms for H on Pt(111) and Pt(100) from First Principles
G. S. Karlberg,1 T. F. Jaramillo,2 E. Sk¨²lason,1 J. Rossmeisl,1 T. Bligaard,1 and J. K. Nørskov1

URL: http://link.aps.org/abstract/PRL/v99/e126101
doi:10.1103/PhysRevLett.99.126101
PACS: 82.45.Jn, 68.43.Bc, 82.45.-h, 82.65.+r
(Received 8 February 2007; published 17 September 2007)

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.

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