Water adsorption on the α-Al2O3(0001) surface

被引：77

作者：

Thissen, P. ^{[1
]}

Grundmeier, G. ^{[1
]}

Wippermann, S. ^{[2
]}

Schmidt, W. G. ^{[2
]}

机构：

[1] Univ Gesamthsch Paderborn, Lehrstuhl Tech & Makromol Chem, D-33098 Paderborn, Germany

[2] Univ Gesamthsch Paderborn, Lehrstuhl Theoret Phys, D-33098 Paderborn, Germany

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 24期

关键词：

adsorbed layers; alumina; density functional theory; ground states; liquid films; molecular clusters; thermodynamics; water; AB-INITIO; DESORPTION; ENERGIES; H2O;

D O I：

10.1103/PhysRevB.80.245403

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The adsorption of water monomers, small water clusters, and water thin films on alpha-Al2O3(0001) surfaces is studied by density-functional theory. For the metal-terminated surface, the calculations favor the dissociative adsorption for low coverages and the formation of hexagons of alternating dissociatively and molecularly adsorbed water monomers for water-rich conditions. The calculated adsorption energy per water molecule decreases from about 1.5 eV for single adsorbed molecules to about 1.2 eV for thin films in very good agreement with our temperature programmed desorption experiments. The fully hydroxylated (gibbsitelike) surface, however, represents the thermodynamic ground state of the alpha-Al2O3(0001) surface in the presence of water.

引用

页数：6

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