循环伏安法
电化学
铂金
材料科学
密度泛函理论
吸附
从头算
电极
从头算量子化学方法
物理化学
催化作用
分子
分析化学(期刊)
计算化学
化学物理
化学
有机化学
作者
Gustav Karlberg,Thomas F. Jaramillo,Egill Skúlason,Jan Rossmeisl,Thomas Bligaard,Jens K. Nørskov
标识
DOI:10.1103/physrevlett.99.126101
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.
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