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dc.contributor.authorBilic, Ante
dc.contributor.authorGale, Julian
dc.date.accessioned2017-01-30T14:45:31Z
dc.date.available2017-01-30T14:45:31Z
dc.date.created2008-11-12T23:36:30Z
dc.date.issued2008
dc.identifier.citationBilic, Ante and Gale, Julian. 2008. Chemisorption of Molecular Hydrogen on Carbon Nanotubes: A Route to Effective Hydrogen Storage. Journal of Physical Chemistry C. 112 (32): pp. 12568-12575.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/40760
dc.identifier.doi10.1021/jp802104n
dc.description.abstract

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 for hydrogenation were investigated, and those that could lead to energetically favorable, stable structures of fully saturated nanotubes were identified. For these routes, the calculations indicate that the addition of hydrogen, apart from at the very onset, is exothermic and also becomes increasingly more favorable with increasing degree of coverage. Carbon nanotubes of sufficiently small diameter are shown to have the capacity to store a full monolayer of hydrogen effectively via chemisorption. In addition, kinetic barriers for the dissociative chemisorption of H2 and thermal equilibration of the system were considered. These were found to be quite large for admolecules on an otherwise-clean nanotube, but to drop substantially in the vicinity of preadsorbed hydrogen; that is, the adsorbed hydrogen acts as an autocatalyst for further hydrogenation. On the basis of these findings, the chemical reaction of hydrogen with carbon nanotubes is expected to become increasingly exothermic and also to proceed more rapidly at higher coverages.

dc.publisherAmerican Chemical Society
dc.titleChemisorption of Molecular Hydrogen on Carbon Nanotubes: A Route to Effective Hydrogen Storage
dc.typeJournal Article
dcterms.source.volume112
dcterms.source.number32
dcterms.source.monthaug
dcterms.source.startPage12568
dcterms.source.endPage12575
dcterms.source.titleJournal of Physical Chemistry.C
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.identifierEPR-2991
curtin.accessStatusFulltext not available
curtin.facultyNanochemistry Research Centre


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