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author:

Zhu Jia (Zhu Jia.) [1] | Jin Hua (Jin Hua.) [2] | Li Yi (Li Yi.) [3] (Scholars:李奕) | Huang Xin (Huang Xin.) [4] | Zhang Yongfan (Zhang Yongfan.) [5] (Scholars:章永凡)

Indexed by:

Scopus SCIE PKU CSCD

Abstract:

The nonstoichiometric tritungsten oxide cluster (W3O10) deposited on the TiO2(110) surface has been investigated using first-principles density functional theory calculations. Various possible configurations are considered which are mainly derived from molecular dynamics simulations and ab initio thermodynamic analysis. The result shows that, the most stable configuration is derived from the W3O10 cluster that is unstable in gas phase. There are six new bonds including four Ti-O and two W-O bonds are formed at the interface. After deposition of W3O10, the TiO2(110) surface is no longer show the semiconducting character and the obvious charge transfer occurring between the substrate and cluster, resulting in a moderate increase of work function. Our works indicate that it may be a possible way to stabilize the unstable cluster in gas phase by depositing on the solid surface.

Keyword:

density functional theory deposition TiO2 surface tri-tungsten oxide clusters

Community:

  • [ 1 ] [Zhu Jia]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Jin Hua]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 3 ] [Li Yi]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 4 ] [Huang Xin]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 5 ] [Zhang Yongfan]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 6 ] [Li Yi]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 7 ] [Huang Xin]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 8 ] [Zhang Yongfan]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 朱佳

    [Zhu Jia]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China

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Source :

ACTA CHIMICA SINICA

ISSN: 0567-7351

CN: 31-1320/O6

Year: 2011

Issue: 8

Volume: 69

Page: 905-911

0 . 5 3 3

JCR@2011

1 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 2

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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