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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. September 2007, Volume 6, Number 9, 302-310 |
Theoretical Study of Atomic Hydrogen Diffusion on the Surface of Carbon Nanotubes
of Various Diameters and Chiralities
Alexander A. Kuzubov, Roman P. Avramov, Maria A. Raimova, Tatiana A. Kozhevnikova, Julia M. Milyutina, and Pavel O. Krasnov
Internet Electron. J. Mol. Des. 2007, 6, 302-310
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Abstract:
Density functional theory calculations in a basis of plane waves were
preformed to determine diffusion process characteristics for atomic
hydrogen chemically adsorbed on the surface of (5,5), (8,8) and (8,0)
single-walled carbon nanotubes. It has been determined that carbon
nanotubes can be used for the storage hydrogen in a chemically bound
atomic state. The saturation process of carbon nanotubes with hydrogen
should be carried out at high temperatures and in the presence of catalyst
that would decompose hydrogen into atomic form. High temperatures aid
the diffusion process leading to uniform distribution of hydrogen atoms on
carbon nanotube surface. At standard temperatures the migration of
hydrogen atom on the nanotube surface is hindered significantly.
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