With an attempt to explore the potential of hydrogen storage in heterojunction carbon nanotubes, molecular dynamics (MD) simulations were performed on three symmetrical single-walled Y-branched carbon nanotubes [Y-CNT, Y(4,4), Y(6,6), Y(10,0)] and L-branched carbon nanotubes [L-CNT, L(9,0), L(6,6), L(10,0)]. For comparison, MD simulation study of hydrogen storage in straight carbon nanotubes were also conducted under the identical conditions. The simulation results show that at ambient temperature or below, the hydrogen amount adsorbed in heterojunction carbon nanotubes is higher than in corresponding straight CNT. The effects of the temperature, the diameter and helicity of the tube as well as the size and position of the defects on the heterojunction carbon nanotubes have been discussed in terms of hydrogen storage capability.

Key words: heterojunction carbon nanotube, hydrogen storage, molecular dynamics simulation