A Density Functional Study of N-Doped TiO2 Anatase Cluster

被引：0
|
作者：
Cao Fei
Tan Kai [1 ]
Lin Meng-Hai
Zhang Qiang-Er
机构：
[1] Xiamen Univ, State Key Lab Phys Chem Solid Surface, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 28卷 / 08期
基金：
中国国家自然科学基金;
关键词：
N-doped TiO2; DFT; HOMO-LUMO gap; PHOTOCATALYTIC ACTIVITY; PHOTOREACTIVITY;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
A systematic study on geometry, electronic structure and vibrational properties of N-doped TiO2 anatase cluster, within the framework of the density functional theory, has been performed in this work. The calculations confirmed that the most structures in substitutional model consist of a two-coordinate bridge structure and a three-coordinate hollow structure. The calculated results can well explain the red shift in N-doped TiO2 observed in experiments. The study provides an illustration for the N-doped anatase from the viewpoint of chemical bonding theory.
引用
收藏
页码：998 / 1002
页数：5
相关论文
共 50 条
  • [1] A Density Functional Study of N-Doped TiO2 Anatase Cluster
    曹飞
    谭凯
    林梦海
    张乾二
    Chinese Journal of Structural Chemistry, 2009, 28 (08) : 998 - 1002
  • [2] Electronic, Magnetic and Optical properties of C, N-Doped TiO2 Anatase: A Hybrid Density Functional Study
    Basera, Pooja
    Saini, Shikha
    Arora, Ekta
    Singh, Arunima
    Bhattacharya, Saswata
    DAE SOLID STATE PHYSICS SYMPOSIUM 2018, 2019, 2115
  • [3] Theoretical Study on the Point Defects in N-Doped Anatase TiO2
    Pei, Fei
    Wu, Song
    Wang, Gang
    Xu, Ming
    Wang, Song-You
    Chen, Liang-Yao
    Jia, Yu
    JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2008, 53 (04) : 2292 - 2298
  • [4] Density Functional Study of Boron-Doped Anatase TiO2
    Yang, Kesong
    Dai, Ying
    Huang, Baibiao
    JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (46): : 19830 - 19834
  • [5] Effects of nitrogen concentration on N-doped anatase TiO2: Density functional theory and Hubbard U analysis
    Wu, Hsuan-Chung
    Lin, Syuan-Wei
    Wu, Jhao-Sian
    JOURNAL OF ALLOYS AND COMPOUNDS, 2012, 522 : 46 - 50
  • [6] Density functional study on ferromagnetism in nitrogen-doped anatase TiO2
    Tao, J. G.
    Guan, L. X.
    Pan, J. S.
    Huan, C. H. A.
    Wang, L.
    Kuo, J. L.
    Zhang, Z.
    Chai, J. W.
    Wang, S. J.
    APPLIED PHYSICS LETTERS, 2009, 95 (06)
  • [7] First principle study of Cu-N, Cu and N-doped anatase TiO2
    Liu, Yiming
    Liang, Wei
    Zhang, Wanggang
    Zhang, Jianjun
    Han, Peide
    SOLID STATE COMMUNICATIONS, 2013, 164 : 27 - 31
  • [8] The Interaction of Acrolein with Pristine and N-doped TiO2 Anatase Nanoparticles: A DFT Study
    Abbasi, Amirali
    Sardroodi, Jaber Jahanbin
    ACTA CHIMICA SLOVENICA, 2016, 63 (04) : 713 - 720
  • [9] First-principles study of N-doped and N-V co-doped anatase TiO2
    Xu Jin-Rong
    Wang Ying
    Zhu Xing-Feng
    Li Ping
    Zhang Li
    ACTA PHYSICA SINICA, 2012, 61 (20)
  • [10] Density functional study on electronic structures and magnetic properties in (Cr, N) co-doped anatase TiO2
    Lin, Long
    Shi, Zhengguang
    Yu, Weiyang
    Tao, Hualong
    Huang, Jingtao
    Zhu, Linghao
    MATERIALS RESEARCH EXPRESS, 2019, 6 (11):
12345