Ab Initio Study of Water Interaction with a Cu Surface

被引：15
|
作者：
Belonoshko, A. B. [1 ]
Rosengren, A. [1 ]
机构：
[1] Royal Inst Technol KTH, AlbaNova Univ Ctr, Dept Theoret Phys, SE-10691 Stockholm, Sweden
来源：
LANGMUIR | 2010年 / 26卷 / 21期
基金：
瑞典研究理事会;
关键词：
DISSOCIATIVE ADSORPTION; CU(110); COPPER; CORROSION; INTACT; MODEL;
D O I：
10.1021/la101374r
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We have performed a first principles investigation of water interaction with a Cu surface. The calculated surface energy of a Cu(100) slab is in reasonable agreement with experimental data. The energy of water dissociation is in agreement with experiment. The results of the ab initio calculations are compared to experimental data on hydrogen partial pressure. It is concluded that Cu(OH)(ads) is formed due to a reaction between Cu and anoxic water. The energy of the Cu(100) slab with OH and H adsorbed is lower than the energy of the same slab with an adsorbed water molecule.
引用
收藏
页码：16267 / 16270
页数：4
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