On the control of carbon nanostructures for hydrogen storage applications Original Research Article

The storage of hydrogen in different carbon nanostructures has been investigated using classical Monte–Carlo simulations techniques. Very low hydrogen uptakes (⩽1% wt) have been calculated for single-walled and double-walled carbon nanotubes, as well as for graphite nanofibers at 293 K and 10 MPa. The amount of hydrogen uptake strongly depends on the porosity within the nanostructure network where optimal arrangements give rise to the formation of a well-defined two-dimensional adsorbed hydrogen layer. The presence of metallic impurities within single-walled nanotube bundles was modeled by disseminating atomic particles, characterized by a highly attractive potential, throughout the nanotube network. It has been found that the presence of metallic particles significantly enhances the hydrogen uptake, but not to a point where this could be considered a promising storage solution.