中国物理B ›› 2014, Vol. 23 ›› Issue (4): 43101-043101.doi: 10.1088/1674-1056/23/4/043101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

First-principles study on anatase TiO2 (101) surface adsorption of NO

冯庆a b, 岳远霞a b, 王渭华a b, 朱洪强a b   

  1. a College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China;
    b Chongqing Key Laboratory on Optoelectronic Functional Materials, Chongqing 401331, China
  • 收稿日期:2013-07-03 修回日期:2013-08-26 出版日期:2014-04-15 发布日期:2014-04-15
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 61106129 and 61274128).

First-principles study on anatase TiO2 (101) surface adsorption of NO

Feng Qing (冯庆)a b, Yue Yuan-Xia (岳远霞)a b, Wang Wei-Hua (王渭华)a b, Zhu Hong-Qiang (朱洪强)a b   

  1. a College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China;
    b Chongqing Key Laboratory on Optoelectronic Functional Materials, Chongqing 401331, China
  • Received:2013-07-03 Revised:2013-08-26 Online:2014-04-15 Published:2014-04-15
  • Contact: Feng Qing E-mail:fengq_126@163.com
  • About author:31.15.A-; 71.15.Dx; 71.15.Mb; 71.15.-m
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 61106129 and 61274128).

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摘要：

In this paper, the stable structure and the electronic and optical properties of nitric oxide (NO) adsorption on the anatase TiO2 (101) surface are studied using the plane-wave ultrasoft pseudopotential method, which is based on the density functional theory. NO adsorption on the surface is weak when the outermost layer terminates on twofold coordinated oxygen atoms, but it is remarkably enhanced on the surface containing O vacancy defects. The higher the concentration of oxygen vacancy defects, the stronger the adsorption is. The adsorption energies are 3.4528 eV (N end adsorption), 2.6770 eV (O end adsorption), and 4.1437 eV (horizontal adsorption). The adsorption process is exothermic, resulting in a more stable adsorption structure. Furthermore, O vacancy defects on the TiO2 (101) surface significantly contribute to the absorption of visible light in a relatively low-energy region. A new absorption peak in the low-energy region, corresponding to an energy of 0.9 eV, is observed. However, the TiO2 (101) surface structure exhibits weak absorption in the low-energy region of visible light after NO adsorption.

关键词: anatase TiO2 (101) surface, first-principles, density functional theory, electronic structures

Abstract:

In this paper, the stable structure and the electronic and optical properties of nitric oxide (NO) adsorption on the anatase TiO2 (101) surface are studied using the plane-wave ultrasoft pseudopotential method, which is based on the density functional theory. NO adsorption on the surface is weak when the outermost layer terminates on twofold coordinated oxygen atoms, but it is remarkably enhanced on the surface containing O vacancy defects. The higher the concentration of oxygen vacancy defects, the stronger the adsorption is. The adsorption energies are 3.4528 eV (N end adsorption), 2.6770 eV (O end adsorption), and 4.1437 eV (horizontal adsorption). The adsorption process is exothermic, resulting in a more stable adsorption structure. Furthermore, O vacancy defects on the TiO2 (101) surface significantly contribute to the absorption of visible light in a relatively low-energy region. A new absorption peak in the low-energy region, corresponding to an energy of 0.9 eV, is observed. However, the TiO2 (101) surface structure exhibits weak absorption in the low-energy region of visible light after NO adsorption.

Key words: anatase TiO2 (101) surface, first-principles, density functional theory, electronic structures

中图分类号:  (Ab initio calculations)

  • 31.15.A-
71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.-m (Methods of electronic structure calculations)