GCMC prediction of hydrogen storage in Li-doped carbon nanotube arrays

The recent discovery of the enhanced hydrogen adsorption in Li doped single walled carbon nanotubes is revised. The adsorption isotherms have been calculated by means of grand canonical monte carlo simulations using accurate parameter obtained by tting density functional theory data. In the pressure range explored and for the tube bundles geometry chosen it is shown that, contrarily to recent analogous studies, the adsorption is still below the target xed by the United States Department of Energy.