Monte-Carlo Simulation of Hydrogen Adsorption in Single-Wall Carbon Nano-Cones

The properties of hydrogen adsorption in single-walled carbon nano-cones are investigated in detail by Monte Carlo simulations. A great deal of our computational results show that the hydrogen storage capacity in single-walled carbon nano-cones is slightly smaller than the capacity of single-walled carbon nanotubes at any time at the same conditions. This indicates that the hydrogen storage capacity of single-walled carbon nano-cones is related to angles of carbon nano-cones. It seems that these type of nanotubes could not exceed the 2010 goal of 6 wt%, which is presented by the U.S. Department of Energy. In addition, these results are discussed in theory.