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Density functional study the interaction of oxygen molecule with defect sites of graphene

โœ Scribed by Xuejun Qi; Xin Guo; Chuguang Zheng


Book ID
116245447
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
584 KB
Volume
259
Category
Article
ISSN
0169-4332

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๐Ÿ“œ SIMILAR VOLUMES


Interaction of NO molecules with Pd clus
โœ Robert Grybos; Lubomir Benco; Tomas Buฤko; Jรผrgen Hafner ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 573 KB

## Abstract The adsorption of NO molecules on small Pd~__n__~ (__n__ = 1โˆ’6) clusters has been studied using firstโ€principles densityโ€functional theory. Three adsorption sites were considered: vertex (onโ€“top), bridge, and hollow. Adsorption is strong, ranging from 2 to 3 eV. In all cases NO adsorbs