A density functional theory and grand canonical Monte Carlo simulations study the hydrogen storage on the Li-decorated net-τ

Abstract To find ideal hydrogen storage media, hydrogen storage performance of Li decorated net-τ has been investigated by first-principles calculations. Maximum 6 Li atoms are adsorbed on net-τ, with the average binding energy of 2.15 eV for per Li atom. Based on 6Li-decorated net-τ, up to twenty H2 molecules are adsorbed, with a high H2 storage capacity of 12.52 wt% and an appropriate adsorption energy of 0.21 eV/H2. Finally, H2 uptake performance is measured by GCMC simulations. Our results suggest that Li-decorated net-τ may be a promising hydrogen storage medium under realistic conditions.