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Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping
Abstract
Density-functional calculations of the adsorption of molecular hydrogen on a planar graphene layer and on the external surface of a (4,4) carbon nanotube, undoped and doped with lithium, have been carried out. Hydrogen molecules are physisorbed on pure graphene and on the nanotube with binding energies about 80–90meV∕molecule. However, the binding energies increase to 160–180meV∕molecule for many adsorption configurations of the molecule near a Li atom in the doped systems. A charge-density analysis shows that the origin of the increase in binding energy is the electronic charge transfer from the Li atom to graphene and the nanotube. The results support and explain qualitatively the enhancement of the hydrogen storage capacity observed in some experiments of hydrogen adsorption on carbon nanotubes doped with alkali atoms.
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Citations
Cites
Materials for hydrogen storage
Züttel, A. (2003) · Materials Today · doi:10.1016/s1369-7021(03)00922-2 · Cited by 2,216
Cited by
Pillared Graphene: A New 3-D Network Nanostructure for Enhanced Hydrogen Storage
Dimitrakakis, G. K., Tylianakis, E., & Froudakis, G. E. (2008) · Nano Letters · doi:10.1021/nl801417w · Cited by 772
Metadata
- Authors
- Cabria, I., López, M. J., & Alonso, J. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-11-22
- Volume
- 123
- Issue
- 20
- Pages
- 204721-204721
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2068655610
- Cited by
- 279
- References
- 1
- FWCI
- 5.84
- Type
- journal article
- Language
- en
- Open access
- closed
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- Cabria, I., López, M. J., & Alonso, J. A. (2005). Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping. The Journal of Chemical Physics. https://doi.org/10.1063/1.2125727
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