Abstract
ABSTRACT Boron fullerenes are one type of important hydrogen storage materials, however, their performance should be further improved. Since ions can provide stronger interactions with H and thus better hydrogen storage capabilities, here, we explored the structure, stabilities and hydrogen storage properties of BLi exohedral fullerene by DFT calculations. The results show that BLi possesses thermodynamic, dynamic and chemical stabilities due to its high geometric symmetry and closed-shell electronic structure. Furthermore, eight H can be adsorbed on a Li atom with ideal adsorption energies (−0.0900.201eV) and the mass density of 17.2 wt%. The non-covalent interaction between H and BLi is characterised 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 BLi is a potential hydrogen storage material.
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