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csfn

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[资源] 【强烈推荐】第一性计算模拟Cyclic voltammetry

由于本人担任新版首任版主，需要支持人气，此帖已复制在计算专版，请各位见谅。本来想删掉此帖，但是考虑到支持专区的工作，此帖就保留。如有意见，此贴版主可以删掉！

引用回帖:

title：Cyclic Voltammograms for H on Pt(111) and Pt(100) from First Principles
G. S. Karlberg,1 T. F. Jaramillo,2 E. Skúlason,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.

个人认为CV模拟，今后一定能够成为理论解释实验及第一性计算的热点之一。所以推荐给大家。

[ Last edited by csfn on 2007-12-4 at 09:03 ]

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