Active role of buried ultrathin oxide layers in adsorption of O2 on Au films

被引：11

作者：

Quek, Su Ying

Friend, Cynthia M.

Kaxiras, Efthimios

机构：

[1] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA

[2] Harvard Univ, Dept Chem & Biol Chem, Cambridge, MA 02138 USA

[3] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA

来源：

SURFACE SCIENCE | 2006年 / 600卷 / 17期

关键词：

density functional calculations; gold; titanium oxide; catalysis; interfaces; heterostructures and thin film structure;

D O I：

10.1016/j.susc.2006.05.060

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：

Ultrathin oxide layers can exhibit special behavior by enabling the coupling of structural distortions and charge transfer beyond that allowed in the bulk. In this work, we show from first-principles calculations that ultrathin layers of titania, a prototypical oxide, are active in stabilizing adsorption of O-2 on Au overlayers. The adsorbed O-2 molecules induce charge redistribution in Au that penetrates to the Au-titania interface, which responds through structural distortions that lower the total energy of the system. We suggest that this effect may be of more general nature and useful in catalysis. (c) 2006 Published by Elsevier B.V.

引用

页码：3388 / 3393

页数：6

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