Metal-decorated graphene oxide for ammonia adsorption

Based on the first-principles density functional theory, we have studied the stability, electronic structure and ammonia storage capacity of metal-decorated graphene oxide (GO). Metal atoms (Mg and Li) are bonded strongly to the epoxy oxygen atoms on the surface of the GO sheet, which can act as hig...

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Bibliographic Details
Published in:Europhysics letters 2013-07, Vol.103 (2), p.28007
Main Authors: Li, Yunguo, Pathak, Biswarup, Nisar, Jawad, Qian, Zhao, Ahuja, Rajeev
Format: Article
Language:English
Subjects:
68.43.-h
88.30.R
88.30.rf
Augmented-Wave Method
Composites
Electrodes
Graphite Oxide
Hydrogen Storage
Semiconductor
Solar-Cells
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Summary:Based on the first-principles density functional theory, we have studied the stability, electronic structure and ammonia storage capacity of metal-decorated graphene oxide (GO). Metal atoms (Mg and Li) are bonded strongly to the epoxy oxygen atoms on the surface of the GO sheet, which can act as high-surface-area adsorbent for the ammonia uptake and release. Each metal atom can bind several ammonia molecules around itself with a reasonable binding energy. We find metal-decorated GO can store up to tens of moles of ammonia per kilogram, which is far better than the recently reported excellent ammonia adsorption by GO.
ISSN:0295-5075
1286-4854
1286-4854
DOI:10.1209/0295-5075/103/28007