Theoretical study of CO adsorption on Au/alumina substrates

被引：7

作者：

Fernandez, E. M. ^{[1
]}

Balbas, L. C. ^{[1
]}

机构：

[1] Univ Valladolid, Dept Fis Teor Atom & Opt, Valladolid 47011, Spain

来源：

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE | 2006年 / 203卷 / 06期

关键词：

D O I：

10.1002/pssa.200566184

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Aiming to understand the role of the substrate in the adsorption of carbon monoxide on gold clusters supported on metal-oxides, we have started a study of that process on two different alumina substrates: a fully relaxed stoichiometric (Al2O3)(20) cluster, and the Al terminated (0001) surface of alpha-Al2O3. Here we present first principles calculations for the adsorption of CO on a gold atom supported on these alumina substrates. The (Al2O3)(20) cluster has atomic and electronic structures with similarities to those of amorphous alumina, and offers more different sites than the (0001) surface to bind gold clusters. In both cases, atomic An adsorbs on top of a three coordinated Al atom with similar environment, being the binding energy higher in the case of the cluster substrate. CO absorbs preferentially on top of the Au atom, but in the case of cluster substrate, CO adsorbs also bridging Au and a neighbor O atom. This result suggest that the activity towards CO adsorption is larger for the Au/(amorphous-cluster) than for Au/(0001)-surface alumina substrate.

引用

页码：1277 / 1283

页数：7

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