Density-functional based modeling of the intermediate in the water production reaction on Pt(111) -: art. no. 136103

被引：69

作者：

Karlberg, GS ^{[1
]}

Wahnström, G ^{[1
]}

机构：

[1] Chalmers Goteborg Univ, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 92卷 / 13期

关键词：

D O I：

10.1103/PhysRevLett.92.136103

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A model based on density-functional calculations has been developed for the overlayer formed by dissociation of water on an oxygen covered Pt(111) surface. The directional dependent interaction within the overlayer is treated by means of a lattice model of Ising type. Stable large length scale structures are found for two compositions proposed in the literature: a hydroxyl-water and a hydroxyl-hydrogen mixed composition, respectively. The water containing composition produces an overlayer structure in very good agreement with the structures seen in scanning tunneling microscopy experiments.

引用

页码：136103 / 1

页数：4

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