Stability and Electronic Properties of the Adsorption of Molecular Hydrogen on Metal-containing Single-walled Carbon Nanotubes

Mananghaya Michael
2015 Journal of the Korean Chemical Society  
The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) 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-CNxNT. The (Sc/4ND)10-CNxNT can store up to 50H2 molecules, corresponding to a maximum
more » ... ing 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/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions.
doi:10.5012/jkcs.2015.59.5.429 fatcat:4zwx257is5btneumkztqk7thvi