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author:

Li, Y. (Li, Y..) [1] | Li, J.-Q. (Li, J.-Q..) [2] | Wu, L.-M. (Wu, L.-M..) [3] | Zhang, Y.-F. (Zhang, Y.-F..) [4] | Zhou, L.-X. (Zhou, L.-X..) [5]

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Abstract:

Using the geometric configuration optimized from ab initio calculation, the energy band structure of CO adsorption on MgO(001) defective and irregular surfaces were studied by EHT crystal orbital method. The structures and components of the bands have been discussed. By means of analyzing the changes of bonding, CO binds at Mg(3c) cations considerably stronger than at regular Mg(5c) and Mg(4c) sites. The charge redistributions in the CO molecule and the substrate are considered. It is shown that CO may bind to the surface with a slight preference for the O - M g2+ - C(CO) interaction. The oxygen vacancy of MgO(001) surface is more beneficial to CO adsorption and decompose on the surface than other configurations.

Keyword:

Adsorption energy; Defective surface; Energy band; Irregular surface; Mgo

Community:

  • [ 1 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
  • [ 2 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
  • [ 3 ] [Wu, L.-M.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
  • [ 4 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
  • [ 5 ] [Zhou, L.-X.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China

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Source :

Acta Chimica Sinica

ISSN: 0567-7351

Year: 2000

Issue: 8

Volume: 58

Page: 975-980

0 . 4 3 5

JCR@2000

1 . 7 0 0

JCR@2023

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

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Chinese Cited Count:

30 Days PV: 0

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