Adsorption of O2 on TiO2(110):: A theoretical study

被引：27

作者：

Shu, C ^{[1
]}

Sukumar, N ^{[1
]}

Ursenbach, CP ^{[1
]}

机构：

[1] Marquette Univ, Dept Chem, Milwaukee, WI 53201 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 21期

关键词：

D O I：

10.1063/1.478985

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：

First-principles calculations are carried out with the objective of assigning a chemical identity to the variety of forms of molecular oxygen which are known to exist on a TiO2(110) surface. Six different geometries and spin configurations of O-2 are shown to be stable in the bridging oxygen defect site. The relationship of these results to experimental observations is discussed. (C) 1999 American Institute of Physics. [S0021-9606(99)70121-2].

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页码：10539 / 10544

页数：6

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