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author:

Lin, S.-J. (Lin, S.-J..) [1] | Cheng, J. (Cheng, J..) [2] | Zhang, C.-F. (Zhang, C.-F..) [3] | Wang, B. (Wang, B..) [4] | Zhang, Y.-F. (Zhang, Y.-F..) [5] | Huang, X. (Huang, X..) [6]

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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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Community:

  • [ 1 ] [Lin, S.-J.]College of Chemistry, Fuzhou University, Fuzhou Fujian, 350116, China
  • [ 2 ] [Cheng, J.]College of Chemistry, Fuzhou University, Fuzhou Fujian, 350116, China
  • [ 3 ] [Zhang, C.-F.]College of Chemistry, Fuzhou University, Fuzhou Fujian, 350116, China
  • [ 4 ] [Wang, B.]College of Chemistry, Fuzhou University, Fuzhou Fujian, 350116, China
  • [ 5 ] [Zhang, Y.-F.]College of Chemistry, Fuzhou University, Fuzhou Fujian, 350116, China
  • [ 6 ] [Zhang, Y.-F.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen Fujian, 361005, China
  • [ 7 ] [Huang, X.]College of Chemistry, Fuzhou University, Fuzhou Fujian, 350116, China
  • [ 8 ] [Huang, X.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen Fujian, 361005, China

Reprint 's Address:

  • [Zhang, Y.-F.]College of Chemistry, Fuzhou UniversityChina

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Source :

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:

WoS CC 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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