Molecular dynamics simulations were used to investigate hydrogen storage in three carbon nanotubes with defects. The effects of temperature, helicity and defect position and size upon the hydrogen storage capability were investigated. The results showed that the storage capability at 80K was much higher than that at 298K, and that carbon nanotubes of larger diameter were favorable to hydrogen storage. It was also found that, when the defect was small, a high density of hydrogen molecules could be confined in carbon nanotubes even at room temperature and more hydrogen molecules could be stored in carbon nanotubes when the defect was on the top than on the sidewall. The effect of chirality was not obvious. As the defect size increased, the maximum hydrogen content confined in carbon nanotubes decreased and the effect of the defect position on the hydrogen storage became weak while the chirality effect became more obvious.

Research on Molecular Dynamics Simulations on Hydrogen Storage in Carbon Nanotubes with Topological Defects. H.L.Wu, J.S.Qiu, C.Hao, Z.A.Tang: Journal of Dalian University of Technology, 2006, 46[3], 327-31