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

被引：199

作者：

Karlberg, G. S. ^{[1
]}

Jaramillo, T. F.

Skulason, E.

Rossmeisl, J.

Bligaard, T.

Norskov, J. K.

机构：

[1] Tech Univ Denmark, NanoDTU, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, NanoDTU, Dept Phys, Ctr Individual Nanopart Funct, DK-2800 Lyngby, Denmark

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 99卷 / 12期

关键词：

D O I：

10.1103/PhysRevLett.99.126101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

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