Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes

Abstract

One of the main challenges for the future hydrogen economy is finding a safe and efficient way to store hydrogen. Materials with large surface areas, like carbon nanotubes and their analogues boron-nitride nanotubes, are being studied as potential candidates for this purpose. We perform density functional theory (DFT) and dispersion-corrected DFT (DFT-D) calculations of the adsorption of molecular hydrogen on graphene and boron-nitride sheets and compare the results against M\o{}ller-Plesset perturbation theory (MP2 and MP2.5). Our results indicate that DFT underestimates the binding energies, while DFT-D gives a very good agreement with the higher-order theory. Within DFT-D, we show that the binding energy of molecular hydrogen to the outer walls of carbon nanotubes is more than 40% larger than that of boron-nitride nanotubes.