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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.
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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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