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

author:

Xu, Y.-J. (Xu, Y.-J..) [1] | Zhang, Y.-F. (Zhang, Y.-F..) [2] | Li, J.-Q. (Li, J.-Q..) [3]

Indexed by:

Scopus

Abstract:

The adsorption and dissociation of Cl2 at different magnesium vacancy sites (V, V- or V2- center) of the MgO (001) defect surface have been investigated using density functional theory coupled with embedded cluster models. It is rather interesting to find that the magnesium vacancy sites at the edge or corner exhibit quite high surface reactivity toward the dissociation of Cl2. The dissociation process proceeds without energy barrier as reflected by the calculated potential energy curve. Whereas, the case is different for the magnesium vacancy sites at the terrace, i.e., no surface reactivity toward the dissociation of Cl2. Meanwhile, the results herein are compared to those at "electron-rich" oxygen vacancy sites. The present findings illustrate that the low-coordinated magnesium vacancy sites on the MgO (001) surface should be attached to importance in the catalysis community because they can act as active centres in adsorption and dissociation processes of technological importance. We believe that these results would be particularly beneficial for understanding the chemical reactivity of MgO defect surfaces. © 2005 Elsevier B.V. All rights reserved.

Keyword:

Adsorption; Cl2; Density functional calculations; Solid surface

Community:

  • [ 1 ] [Xu, Y.-J.]School of Chemistry, Main Building, Cardiff University, PO Box 912, Cardiff CF10 3AT, United Kingdom
  • [ 2 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 3 ] [Zhang, Y.-F.]State Key Laboratory of Structure Chemistry, Fuzhou 350002, China
  • [ 4 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 5 ] [Li, J.-Q.]State Key Laboratory of Structure Chemistry, Fuzhou 350002, China

Reprint 's Address:

  • [Xu, Y.-J.]School of Chemistry, Main Building, Cardiff University, PO Box 912, Cardiff CF10 3AT, United Kingdom

Show more details

Related Keywords:

Related Article:

Source :

Chemical Physics

ISSN: 0301-0104

Year: 2005

Issue: 3

Volume: 315

Page: 267-276

1 . 9 3 4

JCR@2005

2 . 0 0 0

JCR@2023

JCR 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: 1

Affiliated Colleges:

Online/Total:250/10012571
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