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author:

Xu Xiang-Lan (Xu Xiang-Lan.) [1] | Chen Zhan-Hong (Chen Zhan-Hong.) [2] | Chen Wen-Kai (Chen Wen-Kai.) [3] (Scholars:陈文凯) | Li Jun-Qian (Li Jun-Qian.) [4]

Indexed by:

SCIE CSCD

Abstract:

Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu2+, Cr3+ and bridge Cr3+ sites (b-Cr3+) on the normal spinel CuCr2O4 (100) surface has been carried out by density functional theory calculations. The results show that the formed N-down and O-down NO dimers are negatively charged. The formation of stable O-down dimers on the surface leads to the great elongation of N-O bond, which contributes to the NO reduction. The transition-state calculations indicate that the decomposition of O-down NO dimer at the b-Cr3+ site is most favorable and N2O is the major reduction product.

Keyword:

(100) surface copper chromite (CuCr2O4) NO dimer

Community:

  • [ 1 ] [Xu Xiang-Lan]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 3 ] [Li Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 4 ] [Chen Zhan-Hong]Fujian Educ Coll, Dept Informat Technol, Fuzhou 350001, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2008

Issue: 8

Volume: 27

Page: 927-932

0 . 6 4 3

JCR@2008

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

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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