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author:

Hu Chun-Li (Hu Chun-Li.) [1] | Chen Yong (Chen Yong.) [2] (Scholars:陈勇) | Li Jun-Qian (Li Jun-Qian.) [3] | Zhang Yong-Fan (Zhang Yong-Fan.) [4] (Scholars:章永凡)

Indexed by:

SCIE 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 pi conjugation could improve their stabilities.

Keyword:

alkenes alkynes DFT H-GaN (0001) surface reaction pathway

Community:

  • [ 1 ] [Hu Chun-Li]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 2 ] [Chen Yong]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 3 ] [Li Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 4 ] [Zhang Yong-Fan]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

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

CAS Journal Grade:1

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: 0

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