Li Ma

TL;DR: In this article, the authors decorate h-BN using superalkali NLi4 and investigate the hydrogen storage properties by density functional theory, which shows that the H2 molecules adsorbed on the bottom Li+ cations are strongly polarized due to the small radius of Li+, and the H 2 molecules attached to the top Li+ are adsorbated by feeding back the excess electron up to the antibonding σ* orbitals of the h2 molecules.