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author:

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

Indexed by:

SCIE PKU CSCD

Abstract:

The studies of NO chemisorption on TiO2(110) surface are the base of research to NO decomposed to N2O on TiO2 surface. In this paper, 12 kinds of possible models of NO adsorbed on TiO2 perfect and defect surface were calculated by use of ab initio cluster method. We carried out optimization of the geometry, calculation of the chemisorption energy and analysis of the Mulliken population to those adsorption models. According to the calculation results, it can be got that the adsorbed decomposition of NO on defect surface is more advantageous and M6 and M12 are the important models to NO chemisorption and decomposition on TiO2 surface.

Keyword:

chemisorption NO quantum chemistry TiO2(110) surface

Community:

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

Reprint 's Address:

  • 李俊钱

    [Li, JQ]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: 4

Volume: 18

Page: 304-309

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

Cited Count:

WoS CC Cited Count: 3

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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