The potential effect and space effect of hydrogen physisorption in carbon nanotubes

The grand canonical Monte Carlo method is adopted to simulate hydrogen molecules storage in carbon nanotubes and tube arrays. Through quantitative analysis, we found that the mechanism of hydrogen physisorption can be described by the potential effect and the space effect. The potential effect attributes to the interaction of carbon-hydrogen and hydrogen-hydrogen, and the space effect comes from the hollow structure of carbon nanotubes and tube arrays. It will improve the properties of hydrogen storage by optimizing the two kinds of effects.