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Abstract:
Density functional theory (DFT) calculations are employed to investigate the reactivity of tungsten oxide clusters towards carbon monoxide. Extensive structural searches show that all the ground-state structures of (WO3)n+ (n = 1-4) contain an oxygen radical center with a lengthened W-O bond which is highly active in the oxidation of carbon monoxide. Energy profiles are calculated to determine the reaction mechanisms and evaluate the effect of cluster sizes. The monomer WO3+ has the highest reactivity among the stoichiometric clusters of different sizes (WO3)n+ (n = 1-4). The reaction mechanisms for CO with mono-nuclear stoichiometric tungsten oxide clusters with different charges (WO3-/0/+) are also studied to clarify the influence of charge states. Our calculated results show that the ability to oxidize CO gets weaker from WO3+ to WO3- as the negative charge accumulates progressively. This journal is © the Owner Societies 2015.
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Physical Chemistry Chemical Physics
ISSN: 1463-9076
Year: 2015
Issue: 17
Volume: 17
Page: 11499-11508
4 . 4 4 9
JCR@2015
2 . 9 0 0
JCR@2023
ESI HC Threshold:265
JCR Journal Grade:1
CAS Journal Grade:2
Cited Count:
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 3
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