Plumbene: A next generation hydrogen storage medium

Abstract Plumbene, a recently discovered 2D material, has been examined for hydrogen storage. First principles calculations have been performed to investigate the hydrogen adsorption on pristine plumbene monolayer. The hydrogen molecule prefers to adsorb on three adsorption sites, i.e. H (hollow-site), T (top-site) and B (bond-site), of plumbene surface with desired adsorption energy. The adsorption energy is highest (−149 meV) at hollow site and lowest (−104 meV) at bond site. One side hydrogen decorated plumbene exhibit 3.37 wt% Hydrogen Gravimetric Density (HGD). Whereas 6.74 wt% (HGD), with the average adsorption energy of −117 meV/H2, has been achieved in both side hydrogen decorated plumbene monolayer. Applied electric field can effectively controls the adsorption and desorption processes. Positive electric field makes the adsorption strong while the negative electric field results in weakening of hydrogen adsorption. It means electric field act as a switch to store and release hydrogen with good control and usage selectivity. Present study reveals that the plumbene is a strong candidate for hydrogen storage to meet the desired target of HGD suggested by U.S. Department of Energy by the year 2021.