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author:

Li, Y (Li, Y.) [1] (Scholars:李奕) | Li, JQ (Li, JQ.) [2] | Wu, LM (Wu, LM.) [3] | Zhang, YF (Zhang, YF.) [4] (Scholars:章永凡) | Zhou, LX (Zhou, LX.) [5]

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SCIE PKU CSCD

Abstract:

Using the geometric configuration optimized from ab initio calculation, the electronic structures of Cl-2 adsorption on MgO(001) defective and irregular surfaces were studied by EHT crystal orbital method. The characteristics of bands have been discussed. The results of the optimization have proved that Cl-2 is preferable to bind over oxygen sites. Moreover, Cl-2 binds at Mg(3C) cations corner sites considerably stronger than at regular Mg(5C) and Mg(4C) sites. The charge re distributions in the Cl-2 molecule and in the substrate are considered. The magnesium vacancy of MgO(001) surface is more beneficial to Cl-2 adsorption and decompose on the surface than other configurations. It is proved that the interactions between the Cl-2/surface are weak physisorption.

Keyword:

adsorption energy defective surface energy band irregular surface MgO

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] State Key Lab Struct Chem, Fujian 350002, Peoples R China

Reprint 's Address:

  • 李奕

    [Li, Y]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

Email:

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2000

Issue: 5

Volume: 19

Page: 371-377

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

Cited Count:

WoS CC Cited Count: 4

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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