Hydrogen storage capacity of Ti-doped boron-nitride and B Be-substituted carbon nanotubes

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buir.contributor.authorÇıracı, Salim
buir.contributor.authorDurgun, Engin
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage073413-4en_US
dc.citation.issueNumber7en_US
dc.citation.spage073413-1en_US
dc.citation.volumeNumber76en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorJang, Y. -R.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:13:25Z
dc.date.available2016-02-08T10:13:25Z
dc.date.issued2007en_US
dc.departmentDepartment of Physicsen_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.description.abstractWe investigate the hydrogen absorption capacity of two tubular structures, namely, B Be -substituted single-wall carbon nanotube (SWNT) and Ti covered single-wall boron nitride nanotube (SWBNT) using first-principles plane wave method. The interaction of H2 molecules with the outer surface of bare SWBNT, which is normally very weak, can be significantly enhanced upon functionalization by Ti atoms. Each Ti atom adsorbed on SWBNT can bind up to four H2 molecules with an average binding energy suitable for room temperature storage. While the substitution process of Be atom on SWNT is endothermic, the substituted Be strengthens the interaction between tube surface and H2 to hold one H2 molecule. © 2007 The American Physical Society.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:13:25Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2007en
dc.identifier.doi10.1103/PhysRevB.76.073413en_US
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/23399
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.76.073413en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.titleHydrogen storage capacity of Ti-doped boron-nitride and B Be-substituted carbon nanotubesen_US
dc.typeArticleen_US

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