Theoretical study on the geometry and electronic structure of W3O10 clusters supported on the TiO2 (110) surface - Details

author：

Zhu, J. (Zhu, J..) ^[1] | Jin, H. (Jin, H..) ^[2] | Li, Y. (Li, Y..) ^[3] | Huang, X. (Huang, X..) ^[4] | Zhang, Y. (Zhang, Y..) ^[5]

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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, J.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 2 ] [Jin, H.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 3 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 4 ] [Li, Y.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
[ 5 ] [Huang, X.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 6 ] [Huang, X.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
[ 7 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 8 ] [Zhang, Y.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China

Reprint 's Address：

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

Email：

zhangyf@fzu.edu.cn

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Source ：

Acta Chimica Sinica

ISSN： 0567-7351

Year： 2011

Issue： 8

Volume： 69

Page： 905-911

0 . 5 3 3

JCR@2011

1 . 7 0 0

JCR@2023

JCR Journal Grade：4

CAS Journal Grade：4

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SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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