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Density functional theory (DFT) study of the interaction of ammonia with pure and tungsten–doped ceria

✍ Scribed by Ameya Joshi; Aravind Rammohan; Yi Jiang; Steven Ogunwumi


Book ID
108285960
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
885 KB
Volume
912
Category
Article
ISSN
0166-1280

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The electronic structures of a lithium ion (Li + ) doped-graphene at the ground and low-lying excited states have been investigated by means of density functional theory (DFT) method. A graphene composed of 19 benzene rings was used as a model of graphene, while the edge carbon atom was terminated b