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A DFT study of methane activation on graphite surfaces with vacancy defects

✍ Scribed by Liu, Fengsi; Chu, Wei; Sun, Wenjing; Xue, Ying; Jiang, Qian

Book ID
119580074
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
990 KB
Volume
21
Category
Article
ISSN
1003-9953

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## State Key Laboratory of Structural Chemistry, Fuzhou , Fujhn 350002, China The adsorption and decomposition of NzO at regular and defect sites of MgO (001) surface have been studied using cluster models embedded in a large array of point charges (PCs) by DFTn3LYP method. The results indicate th