Hydrogen storage in benzene moiety decorated single-walled carbon nanotubes

The hydrogen storage capacity of (5,5) single-walled carbon nanotubes (SWNTs) decorated chemically with benzene moieties is studied by using molecule dynamics simulations (MDs) and density functional theory (DFT) calculations. It is found that benzene molecules colliding on (5,5%) SWNTs at incident enegry of 50eV form very stable configurations of benzene moiety adsorption on the wall of SWNTs. The MDSs indicate that when the benzene moiety decorated (5,5) SWNTs and a pristine (5,5) SWNT are put in a box in whick hydrogenw molecules are filled to a pressure of similar to 26atm, the hydrogen storage capacity of the benzene moirty decorated (5,5) SWNT is about 4.7 wt.% and that of the pristine (5,5) SWNT is nearly 3.9wt.%