Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube |
| |
Authors: | Shanawer Niaz Hamed Abbasian Manzoor Ahmad Badar M. Anwar-ul-Haq Arzu Karayel |
| |
Affiliation: | 1. Center for Functionalized Magnetic Materials (FunMagMa), Immanuel Kant Baltic Federal University, Kaliningrad, Russia;2. Department of Physics, Bilkent University, Ankara, Turkey;3. Department of Physics, University of Sargodha, Sargodha, Pakistan;4. Department of Physics, Bilkent University, Ankara, Turkey;5. Department of Physics, University of Sargodha, Sargodha, Pakistan;6. Department of Physics, Faculty of Arts and Sciences, Hitit University, Corum, Turkey |
| |
Abstract: | 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 from adsorption 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. |
| |
Keywords: | Hydrogen storage single-walled carbon nanotube density functional theory adsorption energy dispersion correction |
|
|