Indexed by:
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:
Reprint 's Address:
Email:
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
Affiliated Colleges: