Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube

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dc.citation.epage2520en_US
dc.citation.issueNumber20en_US
dc.citation.spage2515en_US
dc.citation.volumeNumber115en_US
dc.contributor.authorNiaz, Shanaweren_US
dc.contributor.authorAbbasian, Hameden_US
dc.contributor.authorBadar, Manzoor Ahmaden_US
dc.contributor.authorAnwar-ul-Haq, Muhammaden_US
dc.contributor.authorKarayel, Arzuen_US
dc.date.accessioned2018-04-12T11:05:51Z
dc.date.available2018-04-12T11:05:51Z
dc.date.issued2017en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractWe present ab initio study using dispersion-corrected density functional theory calculations to investigate the hydrogen interaction with Ti-coated, one end closed, single-walled carbon nanotube (SWCNT). Our results demonstrate that a single Ti atom binds up to five hydrogen molecules on SWCNT cap top, whereas adsorption of four hydrogen molecules is energetically more favourable. The analyses fromadsorption energy profile, highest occupied molecular orbital–lowest unoccupied molecular orbital gap and Mulliken charge distribution show contrast in first hydrogen molecule adsorption compared with the rest of four configurations. This is clearly due to the strongly different bonding nature of first hydrogen adsorption among others, between hydrogen molecules and Ti-coated SWCNT. These results not only support our understanding of adsorption nature of hydrogen in Ti-coated SWCNTs but also suggest new directions for smart storage techniques.en_US
dc.identifier.doi10.1080/00268976.2017.1332788en_US
dc.identifier.issn0026-8976
dc.identifier.urihttp://hdl.handle.net/11693/37205
dc.language.isoEnglishen_US
dc.publisherTaylor and Francis Ltd.en_US
dc.relation.isversionofhttp://dx.doi.org/10.1080/00268976.2017.1332788en_US
dc.source.titleMolecular Physicsen_US
dc.titleTheoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotubeen_US
dc.typeArticleen_US
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