Grand canonical Monte Carlo simulation of hydrogen physisorption in single-walled boron nitride nanotubes

The properties of hydrogen physisorption in single-walled boron nitride nanotubes (SWBNNTs) and single-walled carbon nanotubes (SWCNTs) are investigated in detail by the grand canonical Monte Carlo simulations. A great deal of our computational results show that the hydrogen storage capacity of SWBNNTs is slightly larger than the capacity of SWCNTs at any time when their diameters were equal and in the same conditions, and indicate that the hydrogen storage capacity of SWBNNTs at 293 K and 10 MPa with a diameter of more than 30 nm or at 293 K and 15 MPa with a diameter of more than 25 nm could exceed the 2010 goal of 6 wt%, which is presented by the U.S. Department of Energy. In addition, these results are discussed in theory.