Density functional theory calculations in a basis of plane waves were performed 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 was determined that carbon nanotubes could 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 was hindered significantly.

Theoretical Study of Atomic Hydrogen Diffusion on the Surface of Carbon Nanotubes of Various Diameters and Chiralities. Kuzubov, A.A., Avramov, R.P., Raimova, M.A., Kozhevnikova, T.A., Milyutina, J.M., Krasnov, P.O.: Internet Electronic Journal of Molecular Design, 2007, 6[9], 302-10