Adsorption of simple alkenes on Pt(111) and Pt-Sn surface alloys: Bond strength versus heat of adsorption

被引：22

作者：

Becker, Conrad ^{[1
]}

Haubrich, Jan ^{[1
]}

Wandelt, Klaus ^{[1
]}

Delbecq, Francoise ^{[2
,3
]}

Loffreda, David ^{[2
,3
]}

Sautet, Philippe ^{[2
,3
]}

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

[2] Univ Lyon, Chim Lab, Inst Chim Lyon, Ecole Normale Super Lyon, F-69364 Lyon 07, France

[3] CNRS, F-69364 Lyon 07, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 38期

关键词：

D O I：

10.1021/jp805089z

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：

In heterogeneous catalysis, bond activation caused by hybridization of the adsorbed reactants is a crucial phenomenon. It is commonly believed that the hybridization of adsorbed molecules, which is closely connected to the reactivity, is directly related to the heat of adsorption on alloy surfaces. We have investigated the adsorption of two prototypical alkenes on Pt(111) and Pt-Sn surface alloys using density functional theory. This approach allowed the determination of the bonding geometries and the degree of hybridization of the adsorbed molecules on the respective surfaces. It has been found that the final geometries, and thus the hybridization, of the adsorbed species do not change as a function of the surface composition. The observed strong decrease of the heat of adsorption on the Pt-Sn alloys is mainly attributed to relaxation effects of the metal surface and is not linked to a decrease in bond strength.

引用

页码：14693 / 14695

页数：3

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