Lithium and potassium decorated naphthylene for high capacity hydrogen storage by DFT and GCMC study

Metal decoration is an effective method to increase hydrogen adsorption capacity of materials. In this work, we explore Li and K atoms modified naphthylene and their capacity of hydrogen by Density Functional Theory and Grand Canonical Monte Carlo simulations. The binding energies, average adsorption energies, electronic structures and charge transfers of studied complex are calculated to explain the mechanism. The results show that efficient hydrogen storage capacity could reach 11.07 wt% after Li-decorated with the average adsorption energy of -0.16 eV from DFT and 14.9 wt% from GCMC, which indicating Li-decorated naphthylene could be an extraordinary storage material for hydrogen application.