The adsorption of hydrogen on B36Li2+6 and the non-covalent interaction between them

Boron fullerenes are one type of important hydrogen storage materials, however, their performance should be further improved. Since ions can provide stronger interactions with H2 and thus better hydrogen storage capabilities, here, we explored the structure, stabilities and hydrogen storage properties of B36Li62+ exohedral fullerene by DFT calculations. The results show that B36Li62+ possesses thermodynamic, dynamic and chemical stabilities due to its high geometric symmetry and closed-shell electronic structure. Furthermore, eight H2 can be adsorbed on a Li atom with ideal adsorption energies (−0.090∼−0.201eV) and the mass density of 17.2 wt%. The non-covalent interaction between H2 and B36Li62+ is characteris ed and identified as Van der Waals type. The energy decomposition further reveals that the induced and electrostatic interactions mainly contribute to the adsorption energies. Our results not only deepen the understanding of non-covalent interaction in physical adsorption but also suggest that B36Li62+ is a potential hydrogen storage material.