Abstract
H2 physisorption within curved carbon nanomaterials for
potential fuel storage on board vehicles is studied using
dispersion-corrected Density Functional Theory. Full Cn (n = 20,
60, 180, 540, 960) fullerenes were considered along with single-walled
carbon nanotubes ((3,3), (5,5), (9,9)) and graphene to investigate the
effects of curvature, confinement, platinum and non-metal (B, N, O)
dopants, Cfullerene–H2 and H2H2 distances, H2 orientation on Cfullerene–H2 interactions. The study mainly focuses on H2 stored within the fullerene with some investigation into external H2. A significant attractive Cfullerene–H2 interaction energy of −28 kJ/mol is observed for H2 in curved carbon nanomaterials where H2
molecules are located ca. 2.9 Å from carbon atoms in a highly confined
system. Dopants have the potential to increase the favourability of Cfullerene–H2 interactions when multiple H2 molecules are present by affecting the orientation of H2
molecules within the carbon nanomaterial. This paper presents analysis
of several carbon nanosystems and then proposes possible materials for H2 storage on board vehicles.
Original language | English |
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Pages (from-to) | 13116-13130 |
Number of pages | 15 |
Journal | International Journal of Hydrogen Energy |
Volume | 41 |
Issue number | 30 |
Early online date | 6 Jun 2016 |
DOIs | |
Publication status | Published - 10 Aug 2016 |
Keywords
- Hydrogen storage
- Carbon nanomaterials
- Metal and non-metal dopants
- Density functional theory
- Curvature
- Confinement