Chemisorption of Molecular Hydrogen on Carbon Nanotubes: A Route to Effective Hydrogen Storage
The energetics of the chemisorption of molecular hydrogen on small-diameter armchair carbon nanotubes has been investigated using first-principles density functional theory (DFT). The adsorption of hydrogen was examined at a range of coverages, from low to full monolayer coverage. Several pathways f...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/40760 |