Adsorption of Cu and Pd on α-Al2O3(0001) surfaces with different stoichiometries

被引：89

作者：

Lodziana, Z

Norskov, JK

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark

[2] Inst Nucl Phys, Krakow, Poland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 24期

关键词：

D O I：

10.1063/1.1421107

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report density functional theory calculations of the interaction of Cu and Pd with the (0001) surface of alpha -Al2O3. The interaction of those metals with the oxide surface varies from covalent-like for the aluminum rich surface to ionic-like for the oxygen terminated surface. Stoichiometric hydroxylation of the surface does not increase the metal-oxide interaction significantly. We suggest that defects created upon hydroxylation are the main mechanism to explain the observed metal wetting of the oxide. (C) 2001 American Institute of Physics.

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页码：11261 / 11267

页数：7

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