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[期刊论文]

The reactivity of stoichiometric tungsten oxide clusters towards carbon monoxide: the effects of cluster sizes and charge states

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author:

Lin, Shu-Juan (Lin, Shu-Juan.) [1] | Cheng, Jing (Cheng, Jing.) [2] | Zhang, Chang-Fu (Zhang, Chang-Fu.) [3] | Unfold

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Scopus SCIE

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.

Community:

  • [ 1 ] [Lin, Shu-Juan]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 2 ] [Cheng, Jing]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 3 ] [Zhang, Chang-Fu]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 4 ] [Wang, Bin]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 5 ] [Zhang, Yong-Fan]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 6 ] [Huang, Xin]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 7 ] [Zhang, Yong-Fan]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 8 ] [Huang, Xin]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China

Reprint 's Address:

  • 章永凡

    [Zhang, Yong-Fan]Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China

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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 Discipline: CHEMISTRY;

ESI HC Threshold:265

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 8

SCOPUS Cited Count: 9

30 Days PV: 5

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