Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage155404-8en_US
dc.citation.issueNumber15en_US
dc.citation.spage155404-1en_US
dc.citation.volumeNumber72en_US
dc.contributor.authorDag, S.en_US
dc.contributor.authorOzturk, Y.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.contributor.authorYildirim, T.en_US
dc.date.accessioned2016-02-08T10:22:12Z
dc.date.available2016-02-08T10:22:12Z
dc.date.issued2005en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractInteraction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) is investigated using first-principles plane wave method. It is found that the binding energy of the H2 physisorbed on the outer surface of the bare SWNT is very weak, and cannot be enhanced significantly either by increasing the curvature of the surface through radial deformation, or by the coadsorption of a Li atom that makes the semiconducting tube metallic. Although the bonding is strengthened upon adsorption directly to the Li atom, its nature continues to be physisorption. However, the character of the bonding changes dramatically when SWNT is functionalized by the adsorption of a Pt atom. A single H2 is chemisorbed to the Pt atom on the SWNT either dissociatively or molecularly. The dissociative adsorption is favorable energetically and is followed by the weakening of the Pt-SWNT bond. Out of two adsorbed H2, the first one can be adsorbed dissociatively and the second one is chemisorbed molecularly. The nature of bonding is a very weak physisorption for the third adsorbed H2. Palladium also promotes the chemisorption of H2 with relatively smaller binding energy. Present results reveal the important effect of transition metal atom adsorbed on SWNT and these results advance our understanding of the molecular and dissociative adsorption of hydrogen for efficient hydrogen storage.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:22:12Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2005en
dc.identifier.doi10.1103/PhysRevB.72.155404en_US
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/23974
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.72.155404en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.titleAdsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubesen_US
dc.typeArticleen_US

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