Hydrogen Storage in Benzene Moiety Decorated Single-WalledCarbon Nanotubes

Abstract

The hydrogen storage capacity of (5, 5) single-walled carbon nanotubes(SWNTs) decorated chemically with benzene moieties is studied by usingmolecular dynamics simulations (MDSs) and density functional theory(DFT) calculations. It is found that benzene molecules colliding on(5, 5) SWNTs at incident energy of 50 eV form very stable configurationsof benzene moiety adsorption on the wall of SWNTs. The MDSs indicatethat when the benzene moiety decorated (5, 5) SWNTs and a pristine (5, 5)SWNT are put in a box in which hydrogen molecules are filled to apressure of ~26 atm, the hydrogen storage capacity of the benzenemoiety decorated (5, 5) SWNT is about 4.7 wt.% and that of the pristine(5, 5) SWNT is nearly 3.9 wt.%.