Hydrogen storage capacity of titanium met-cars

Simple item page
buir.contributor.authorÇıracı, Salim
buir.contributor.authorDurgun, Engin
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage9517en_US
dc.citation.issueNumber41en_US
dc.citation.spage9509en_US
dc.citation.volumeNumber18en_US
dc.contributor.authorAkman, N.en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorYildirim, T.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:17:36Z
dc.date.available2016-02-08T10:17:36Z
dc.date.issued2006en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThe adsorption of hydrogen molecules on the titanium metallocarbohedryne (met-car) cluster has been investigated by using the first-principles plane wave method. We have found that, while a single Ti atom at the corner can bind up to three hydrogen molecules, a single Ti atom on the surface of the cluster can bind only one hydrogen molecule. Accordingly, a Ti8C12 met-car can bind up to 16H2 molecules and hence can be considered as a high-capacity hydrogen storage medium. Strong interaction between two met-car clusters leading to the dimer formation can affect H2 storage capacity slightly. Increasing the storage capacity by directly inserting H 2 into the met-car or by functionalizing it with an Na atom have been explored. It is found that the insertion of neither an H2 molecule nor an Na atom could further promote the H2 storage capacity of a Ti8C12 cluster. We have also tested the stability of the H2-adsorbed Ti8C12 met-car with ab initio molecular dynamics calculations which have been carried out at room temperature.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:17:36Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2006en
dc.identifier.doi10.1088/0953-8984/18/41/017en_US
dc.identifier.issn0953-8984
dc.identifier.urihttp://hdl.handle.net/11693/23690
dc.language.isoEnglishen_US
dc.publisherIOP Publishing Ltd.en_US
dc.relation.isversionofhttp://dx.doi.org/10.1088/0953-8984/18/41/017en_US
dc.source.titleJournal of Physics Condensed Matteren_US
dc.subjectAdsorptionen_US
dc.subjectDimerizationen_US
dc.subjectHydrogenen_US
dc.subjectMolecular dynamicsen_US
dc.subjectThermal effectsen_US
dc.subjectTitanium alloysen_US
dc.subjectDimer formationen_US
dc.subjectHydrogen moleculesen_US
dc.subjectHydrogen storageen_US
dc.subjectTitanium metallocarbohedryne (met-car)en_US
dc.subjectEnergy storageen_US
dc.titleHydrogen storage capacity of titanium met-carsen_US
dc.typeArticleen_US

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Hydrogen storage capacity of titanium met-cars.pdf
Size:
900.6 KB
Format:
Adobe Portable Document Format
Description:
Full Printable Version
Download

Collections

Department of Physics