Effect of metal and nonmetal on adsorption of hydrogen in torus-type C120

The hydrogen adsorption capacity on a kind of torus-type C120, and the changes of adsorption influenced by nonmetal and metal have been systematically investigated through multiscale theoretical approach. It is found that the accumulated fields of hydrogen molecules are changed by nonmetal (N and O) or metal (Li) in torus-type C120, torus-type C120 modified by Li can evidently enhance the hydrogen storage capacity, the most gravimetric density is predicted to be 7.21 wt% for the 8Li-C120 in 77 K and 1200 kPa.