Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage
buir.contributor.author | Çıracı, Salim | |
buir.contributor.author | Durgun, Engin | |
buir.contributor.orcid | Çıracı, Salim|0000-0001-8023-9860 | |
dc.citation.epage | 085405-9 | en_US |
dc.citation.issueNumber | 8 | en_US |
dc.citation.spage | 085405-1 | en_US |
dc.citation.volumeNumber | 77 | en_US |
dc.contributor.author | Durgun, Engin | en_US |
dc.contributor.author | Çıracı, Salim | en_US |
dc.contributor.author | Yildirim, T. | en_US |
dc.date.accessioned | 2016-02-08T10:10:18Z | |
dc.date.available | 2016-02-08T10:10:18Z | |
dc.date.issued | 2008 | en_US |
dc.department | Department of Physics | en_US |
dc.department | Nanotechnology Research Center (NANOTAM) | en_US |
dc.description.abstract | In 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.provenance | Made 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: 2008 | en |
dc.identifier.doi | 10.1103/PhysRevB.77.085405 | en_US |
dc.identifier.issn | 1098-0121 | |
dc.identifier.uri | http://hdl.handle.net/11693/23207 | |
dc.language.iso | English | en_US |
dc.publisher | American Physical Society | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1103/PhysRevB.77.085405 | en_US |
dc.source.title | Physical Review B - Condensed Matter and Materials Physics | en_US |
dc.title | Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage | en_US |
dc.type | Article | en_US |
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