4.8 Article

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

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PHYSICAL REVIEW LETTERS
卷 99, 期 12, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.99.126101

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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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