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author:

Wang Yu-Hang (Wang Yu-Hang.) [1] | Chen Yong (Chen Yong.) [2] (Scholars:陈勇) | Li Jun-Qian (Li Jun-Qian.) [3]

Indexed by:

SCIE CSCD

Abstract:

The adsorption and decomposition of N2O on the InN (0001) surface have been explored employing density functional theory method. To study the most favorable N2O adsorption model, ten typical adsorption cases (four for the parallel style and six for the vertical style) were proposed. The calculated results indicate that the parallel models are energetically preferred over the vertical models. The parallelly adsorbed N2O prefers to be dissociated on the surface, the dissociated O atom is combined at the fcc site, and the N-N piece is desorbed from the surface and forms N-2 molecules. The comparison of the density of states of InN (0001) surface before and after N2O adsorption is analyzed in detail. Through the searching for transition state of decomposition reaction, a very low energy barrier of 45.0 KJ/mol is derived.

Keyword:

adsorption DFT DOS energy barrier surface

Community:

  • [ 1 ] [Wang Yu-Hang]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350108, Peoples R China
  • [ 2 ] [Chen Yong]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350108, Peoples R China
  • [ 3 ] [Li Jun-Qian]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350108, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li Jun-Qian]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350108, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2011

Issue: 8

Volume: 30

Page: 1154-1160

0 . 4 4

JCR@2011

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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