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author:

Xu, Yi-Jun (Xu, Yi-Jun.) [1] | Li, Jun-Qian (Li, Jun-Qian.) [2] | Zhang, Yong-Fan (Zhang, Yong-Fan.) [3]

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EI

Abstract:

We have studied the adsorption of sulfur at regular and defect sites of the MgO (001) surface using cluster models embedded in a large array of point charges by the density functional method. The calculated results indicate that it is a chemical adsorption regarding sulfur at both the regular site and the defect site of the MgO (001) surface. Especially for sulfur adsorbed at different oxygen vacancy sites (F, F+ and F2+ centers) and different magnesium vacancy sites (V, V- and V2- centers), it has very large adsorption energies, which reflects the fact that the MgO (001) surface with the vacancies is an excellent adsorbent for sulfur adsorption. Besides, we find that the adsorbed sulfur is almost inserted into the lattice for sulfur adsorbed at the magnesium vacancy site of the MgO (001) surface. The adsorption energy of sulfur on the MgO (001) surface with magnesium vacancies is much larger when compared to that on the MgO (001) surface with oxygen vacancies. At the same time, it is also found that the S behaves as an electron acceptor except that it is adsorbed at the magnesium vacancy site behaving as an electron donor.

Keyword:

Adsorption Defects Magnesia Probability density function Sulfur Surface chemistry

Community:

  • [ 1 ] [Xu, Yi-Jun]Chemistry Department, Fuzhou University, Fuzhou, Fujian, 350002, China
  • [ 2 ] [Li, Jun-Qian]Chemistry Department, Fuzhou University, Fuzhou, Fujian, 350002, China
  • [ 3 ] [Zhang, Yong-Fan]Chemistry Department, Fuzhou University, Fuzhou, Fujian, 350002, China

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Source :

Surface Review and Letters

ISSN: 0218-625X

Year: 2003

Issue: 4

Volume: 10

Page: 691-695

0 . 5 8 6

JCR@2003

1 . 2 0 0

JCR@2023

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 17

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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