• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Xu, X.-L. (Xu, X.-L..) [1] | Chen, Z.-H. (Chen, Z.-H..) [2] | Chen, W.-K. (Chen, W.-K..) [3] (Scholars:陈文凯) | Li, J.-Q. (Li, J.-Q..) [4]

Indexed by:

Scopus 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, X.-L.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 2 ] [Chen, Z.-H.]Department of Information Technology, Fujian Education College, Fuzhou 350001, China
  • [ 3 ] [Chen, W.-K.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 4 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Reprint 's Address:

  • 李俊钱

    [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Show more details

Related Keywords:

Related Article:

Source :

Jiegou Huaxue

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: 2

Online/Total:188/10051733
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1