Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube
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Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor and Francis Ltd.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We 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.
Açıklama
Anahtar Kelimeler
Adsorption Energy, Density Functional Theory, Dispersion Correction, Hydrogen Storage, Single-Walled Carbon Nanotube
Kaynak
Molecular Physics
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
115
Sayı
20
Künye
Niaz, 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.
