Computer simulation of hydrogen physisorption in single-walled boron nitride nanotube arrays

The physisorption of hydrogen storage in single-walled boron nitride nanotube arrays (SWBNNTA) is simulated by the grand canonical Monte Carlo method on the condition of moderate pressure at room temperature. The influences of tube diameter, distance between tubes and pressure on hydrogen physisorption in SWBNNTA are investigated in detail. A great deal of our computational results show that the hydrogen storage capacity (weight percent) of SWBNNTA is obviously greater than the one of single-walled carbon nanotube arrays, and can reach and exceed the commercial standard, which is presented by the US Department of Energy, at room temperature and moderate pressure. In addition, these results are discussed in theory.