Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations -: art. no. 113404

被引：153

作者：

Michaelides, A ^{[1
]}

Alavi, A ^{[1
]}

King, DA ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.69.113404

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density-functional theory has been used to perform a systematic study of (intact) H2O bilayer and (dissociated) H2O-OH-H overlayer adsorption on hexagonal 3d, 4d, and 5d transition- and noble-metal surfaces. Through careful decompositions of the H2O adsorption energies, we find that variations in the relative stability of intact bilayers and dissociated overlayers depend mainly on variations in adsorbate-substrate bonding, and not on variations in H bonding as previously assumed. Further, we show that the H2O dissociation energy in the bilayers is controlled by the OH-metal bond strength in the dissociated overlayers.

引用

页数：4

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