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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]

Indexed by:

SCIE CSCD

Abstract:

The adsorption and decomposition of H2O on GaN(0001) surface have been explored employing density functional theory (I)FT). Two distinct adsorption features of H20 on GaN(0001) corresponding to molecular adsorption and H-OH dissociative adsorption are revealed by our calculations. The activities of the surface reactions of H20 on GaN(0001) surface are investigated. For the stepwise processes of H2O decomposition into H-2 in gas phase and adsorbed O atom (H2O(g) -> H2O(chem)-> OH(chem) + H(chem)-> 2H(chem) + O(chem)-> H-2(g) + O(chem)), the first and second steps are facile and can even occur at room temperature; while the last two have high barriers and thus are difficult to proceed, especially the fourth step is endothermic. In short, H2O adsorption and decomposition into H-2 in gas phase and adsorbed O atom on GaN(0001) surface are exothermic by -43.98 kcal/mol.

Keyword:

adsorption DFT GaN(0001) surface H2O reaction

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

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: 2

Volume: 28

Page: 240-244

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: 8

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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