Hydrogen interaction with carbon nanotubes: a review of ab initio studies

In this paper we review the existing theoretical literature on hydrogen storage in single-walled carbon nanotubes. The importance of theoretical simulations for understanding the adsorption procedure and for improving the storage capacity of these nano-materials is underlined. We report two different categories of theoretical approach used for this purpose, i.e. classical modelling and ab initio calculations. For both, advantages and disadvantage are listed. For the ab initio simulations in particular, we present an analytical overview that gives insight into the storage procedures in different cases.