First-principles study of water on copper and noble metal (110) surfaces

被引：98
|
作者：
Ren, Jun [1 ]
Meng, Sheng
机构：
[1] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA
来源：
PHYSICAL REVIEW B | 2008年 / 77卷 / 05期
关键词：
D O I：
10.1103/PhysRevB.77.054110
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Water structure and dissociation kinetics on a model open metal surface: Cu(110), has been investigated in detail based on first-principles electronic structure calculations. We revealed that in both monomer and overlayer forms, water adsorbs molecularly, with a high tendency for diffusion and/or desorption rather than dissociation on clean surfaces at low temperature. Studying water on other noble metal (110) surfaces confirms that Cu(110) is the borderline between intact and dissociative water adsorption, differing in energy by only 0.08 eV. This may lead to promising applications in hydrogen generation and fuel cells.
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页数：10
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