Density functional theory calculations were performed in order to determine the diffusion characteristics of atomic hydrogen which was 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 of hydrogen in a chemically bound atomic state. The hydrogen saturation process of carbon nanotubes was best carried out at high temperatures in the presence of a catalyst that decomposed hydrogen into atomic form. High temperatures aided the diffusion process, leading to a uniform distribution of hydrogen atoms on carbon nanotube surfaces. At standard temperatures, the migration of hydrogen atoms on the nanotube surface was significantly hindered.

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