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author:

Hu, C.-L. (Hu, C.-L..) [1] | Chen, Y. (Chen, Y..) [2] | Li, J.-Q. (Li, J.-Q..) [3] | Zhang, Y.-F. (Zhang, Y.-F..) [4] (Scholars:章永凡)

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Scopus CSCD

Abstract:

The addition reactions of alkenes and alkynes to the H-terminated GaN (0001) surface with a Ga dangling-bond have been studied employing periodic density functional theory (PDFT) calculations. Detailed information on the reaction pathways of these alkenes and alkynes with H-GaN (0001) surface is provided, which indicates that the reactions contain two steps separated by the metastable intermediates: elementary addition reaction and H-abstraction process. From the energy curves, the reactions are clearly viable in the cases of ethene, styrene and phenylacetylene; while for ethyne, the H-abstraction barrier is higher than the desorption barrier of the intermediate, so the adsorbed C2H2 in intermediate is more likely to be desorbed back into the gas phase than to form a stable adsorbed species. Furthermore, it is obvious that for either alkenes or alkynes, the systems substituted by phenyl have more stable intermediates because φ conjugation could improve their stabilities.

Keyword:

Alkenes; Alkynes; DFT; H-gan (0001) surface; Reaction pathway

Community:

  • [ 1 ] [Hu, C.-L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 2 ] [Chen, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 3 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 4 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Reprint 's Address:

  • 李俊钱

    [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

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Source :

Jiegou Huaxue

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2009

Issue: 1

Volume: 28

Page: 125-131

0 . 5 4 4

JCR@2009

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count: 0

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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