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author:

Li, Y (Li, Y.) [1] (Scholars:李奕) | Wu, LM (Wu, LM.) [2] | Li, JQ (Li, JQ.) [3] | Zhang, YF (Zhang, YF.) [4] (Scholars:章永凡) | Huang, X (Huang, X.) [5] | Zhou, LX (Zhou, LX.) [6]

Indexed by:

SCIE PKU CSCD

Abstract:

The energy band structures of several defective and irregular surfaces on MgO have been calculated by EHT crystal orbital method. The structures and components of bands have been discussed. It is shown that the surface states of the defective and irregular surfaces are different from the perfect surface: A substantial narrowing of band-gap is found, which is due to the surface states at the bottom of the conduction band. There are two factors which influence the ability of adsorption, one is surface energy, another is net charge. The surface energies of them are larger than the perfect surfaces, and the defective surfaces will benefit adsorption and catalysis.

Keyword:

defective surface energy hand irregular surface MgO surface energy

Community:

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

Reprint 's Address:

  • 李奕

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

Email:

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 1999

Issue: 3

Volume: 18

Page: 218-226

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

Cited Count:

WoS CC Cited Count: 2

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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