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

Basit Öğe Kaydı
dc.authorid0000-0002-3369-8690
dc.contributor.authorNiaz, Shanawer
dc.contributor.authorAbbasian, Hamed
dc.contributor.authorBadar, Manzoor Ahmad
dc.contributor.authorAnwar-ul-Haq, M
dc.contributor.authorKarayel, Arzu
dc.date.accessioned2019-05-10T09:39:11Z
dc.date.available2019-05-10T09:39:11Z
dc.date.issued2017
dc.departmentHitit Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü
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. © 2017 Informa UK Limited, trading as Taylor & Francis Group.
dc.identifier.citationNiaz, S., Abbasian, H., Badar, M. A., Anwar-ul-Haq, M., & Karayel, A. (2017). Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube. Molecular Physics, 115(20), 2515-2520.
dc.identifier.doi10.1080/00268976.2017.1332788
dc.identifier.endpage2520en_US
dc.identifier.issn0026-8976
dc.identifier.issue20en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage2515en_US
dc.identifier.urihttps://doi.org/10.1080/00268976.2017.1332788
dc.identifier.urihttps://hdl.handle.net/11491/624
dc.identifier.volume115en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor and Francis Ltd.
dc.relation.ispartofMolecular Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAdsorption Energyen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectDispersion Correctionen_US
dc.subjectHydrogen Storageen_US
dc.subjectSingle-Walled Carbon Nanotubeen_US
dc.titleTheoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube
dc.typeArticle

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu
Makale Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu