Theoretical studies on hydrogen adsorption of single-walled boron-nitride and carbon nanotubes using grand canonical Monte Carlo method

Using grand canonical Monte Carlo (GCMC) simulations, the physisorptions of hydrogen storage in single-walled boron–nitride nanotubes (SWBNNTs) and single-walled carbon nanotubes (SWCNTs) are studied. The influences of nanotube diameter, temperature and chirality on physisorption amounts of hydrogen in SWBNNTs and SWCNTs are mainly investigated comparatively. The results show that, (1) only trivial difference in hydrogen adsorption in SWBNNTs and SWCNTs is observed at room temperature and the physisorption amount of the former is slightly higher than that of the latter. However, the hydrogen storage capacity of SWBNNTs exhibits a more and more noticeable advantage than that of SWCNTs with temperature decreasing. Some reasonable explanations are given from hydrogen storage mechanisms of nanotubes. (2) With respect to the effect of temperature, tube diameter and chirality on physisorption properties, the trend of SWBNNTs is the same as that of SWCNTs.