Oxygen molecule dissociation on the Al(111) surface

被引：99

作者：

Honkala, K ^{[1
]}

Laasonen, K ^{[1
]}

机构：

[1] Univ Oulu, Dept Chem, Oulu 90401, Finland

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 04期

关键词：

D O I：

10.1103/PhysRevLett.84.705

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The dissociative adsorption of the O-2 On the Al(111) surface is studied using ab initio calculations based on density-functional theory. In the sticking probability experiments an activation barrier for the O-2 dissociation exists, but our calculations predict a barrier only for one trajectory. Also our results do not support the model of charge transfer from the surface to the molecule as a bond breaking mechanism. Instead, the increasing hybridization between O-2 orbitals and Al states, when the adsorbate approaches the slab, is significant for the dissociation.

引用

页码：705 / 708

页数：4

共 19 条

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