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author:

Jin, H. (Jin, H..) [1] | Lin, W. (Lin, W..) [2] | Zhang, Y. (Zhang, Y..) [3] | Zhu, J. (Zhu, J..) [4] | Li, Y. (Li, Y..) [5] | Ding, K. (Ding, K..) [7] | Huang, X. (Huang, X..) [8] | Chen, W. (Chen, W..) [9]

Indexed by:

Scopus

Abstract:

A series of Ti-doped SnO 2(110) surfaces with different oxygen vacancies have been investigated by means of first principles DFT calculations combined with a slab model. Three kinds of defective SnO 2(110) surfaces are considered, including the formations of bridging oxygen (O b) vacancy, in-plane oxygen (O i) vacancy, and the coexistence of O b and O i vacancies. Our results indicate that Ti dopant prefers the fivefold-coordinated Sn site on the top layer for the surface with O b or O i vacancy, while the replacement of sublayer Sn atom becomes the most energetically favorable structure if the O b and O i vacancies are presented simultaneously. Based on analyzing the band structure of the most stable configuration, the presence of Ti leads to the variation of the band gap state, which is different for three defective SnO 2(110) surfaces. For the surface with O b or O i vacancy, the component of the defect state is modified, and the reaction activity of the corresponding surface is enhanced. Hence, the sensing performance of SnO 2 may be improved after introducing Ti dopant. However, for the third kind of reduced surface with the coexistence of O b and O i vacancies, the sublayer doping has little influence on the defect state, and only in this case, the Ti doping state partly appears in the band gap of SnO 2(110) surface. © 2012 Springer-Verlag.

Keyword:

Band structure; Defect state; Density functional theory; Doping; Tin dioxide

Community:

  • [ 1 ] [Jin, H.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China
  • [ 2 ] [Jin, H.]College of Chemistry and Biology Engineering, Yichun University, Yichun 336000, Jiangxi, China
  • [ 3 ] [Lin, W.]Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA 92093, United States
  • [ 4 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China
  • [ 5 ] [Zhu, J.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China
  • [ 6 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China
  • [ 7 ] [Li, Y.]State Key Laboratory Breeding Base of Photocatalysis, Research Institute of Photocatalysis, Fuzhou 350002, Fujian, China
  • [ 8 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China
  • [ 9 ] [Zhang, Y.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China
  • [ 10 ] [Ding, K.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China
  • [ 11 ] [Huang, X.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China
  • [ 12 ] [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China

Reprint 's Address:

  • [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China

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Source :

Theoretical Chemistry Accounts

ISSN: 1432-881X

Year: 2012

Issue: 6

Volume: 131

Page: 1-13

2 . 2 3 3

JCR@2012

1 . 6 0 0

JCR@2023

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count: 6

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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