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The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4NDCN x NT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CN x NT. The (Sc/4ND) 10 -CN x NT can store up to 50H 2 molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H 2 to add one H 2 molecule, which assures reversible storage of H 2 molecules under ambient conditions.
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