Hydrogen storage capacity in single-walled carbon nanotubes

Molecular-dynamics simulations were used to investigate the storage capacity of hydrogen in single-walled carbon nanotubes (SWNT’s) and the strain of nanotube under the interactions between the stored hydrogen molecules and the SWNT. The storage capacities inside SWNT’s increase with the increase of tube diameters. For a SWNT with diameter less than 20 Å, the storage capacity depends strongly on the helicity of a the SWNT. The maximal radial strain of SWNT is in the range of 11%–18%, and depends on the helicity of the SWNT. The maximal strain of armchair SWNT’s is less than that of zigzag SWNT’s. The tensile strengths of SWNT’s decrease with increasing diameters, and approach that of graphite (20 GPa) for larger-diameter tubes.