Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage

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buir.contributor.authorÇıracı, Salim
buir.contributor.authorDurgun, Engin
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage085405-9en_US
dc.citation.issueNumber8en_US
dc.citation.spage085405-1en_US
dc.citation.volumeNumber77en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorÇıracı, Salimen_US
dc.contributor.authorYildirim, T.en_US
dc.date.accessioned2016-02-08T10:10:18Z
dc.date.available2016-02-08T10:10:18Z
dc.date.issued2008en_US
dc.departmentDepartment of Physicsen_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.description.abstractIn a recent letter, the unusual hydrogen storage capacity of Ti decorated carbon nanotubes has been revealed. The present paper extends this study further to investigate the hydrogen uptake by light transition-metal atoms decorating various carbon-based nanostructures in different types of geometry and dimensionality, such as carbon linear chain, graphene, and nanotubes. Using first-principles plane-wave method we show that not only outer but also inner surface of a large carbon nanotube can be utilized to bind more transition-metal atoms and hence to increase the storage capacity. We also found that scandium and vanadium atoms adsorbed on a carbon nanotube can bind up to five hydrogen molecules. Similarly, light transition-metal atoms can be adsorbed on both sides of graphene and each adsorbate can hold up to four hydrogen molecules yielding again a high-storage capacity. Interestingly, our results suggest that graphene can be considered as a potential high-capacity H2 storage medium. We also performed transition state analysis on the possible dimerization of Ti atoms adsorbed on the graphene and single-wall carbon nanotube.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:10:18Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2008en
dc.identifier.doi10.1103/PhysRevB.77.085405en_US
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/23207
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.77.085405en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.titleFunctionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storageen_US
dc.typeArticleen_US

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