Incorporation of Nonmetal Impurities at the Anatase TiO2(001)-(1 x 4) Surface

被引：25

作者：

Lee, Jun Hee ^{[1
]}

Fernandez Hevia, Daniel ^{[2
]}

Selloni, Annabella ^{[1
]}

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[2] Univ Las Palmas Gran Canaria, Las Palmas Gran Canaria 35017, Spain

来源：

PHYSICAL REVIEW LETTERS | 2013年 / 110卷 / 01期

基金：

美国国家科学基金会;

关键词：

VISIBLE-LIGHT PHOTOCATALYSIS; TITANIUM-DIOXIDE; TIO2; PHOTOCATALYSIS; DOPED TIO2; SCIENCE;

D O I：

10.1103/PhysRevLett.110.016101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We use first principles calculations to investigate the adsorption and incorporation of nonmetal impurities ( N, C) at the anatase TiO2(001)-(1 x 4) reconstructed surface. We analyze in detail the influence of the surface structure and local strain on the impurity binding sites and incorporation pathways and identify important intermediates that facilitate impurity incorporation. We find various subsurface interstitial binding sites and corresponding surface -> subsurface penetration pathways on the reconstructed surface. This surface also favors the presence of subsurface oxygen vacancies, to which adsorbed species can migrate to form substitutional impurities. Most notably, we show that the nonexposed oxygen sites just below the surface have a key role in the incorporation of nitrogen and carbon in TiO2(001). DOI: 10.1103/PhysRevLett.110.016101

引用

页数：5

共 36 条

[1] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].