Li-coated B36N24 as potential hydrogen storage material

Using density functional theory, we investigate hydrogen adsorption on Li-coated B36N24 clusters. It is found that the preferred binding sites for Li atoms are the hexagonal B4N2 and pentagonal B3N2 rings. The interaction of Li atoms with the cluster is stronger than that among Li atoms. The clustering of Li atoms is avoided. The coated Li atoms are positively charged and the H2 molecules are polarized when they approach the Li atoms. Each Li atom in the Li-coated B36N24 complexes can adsorb two H2 molecules. The average adsorption energies are in the range of −0.08 to −0.16 eV/H2. The fully coated B36N24Li24 can hold up to 48 H2 with an average adsorption energy of −0.09 eV/H2, corresponding to a hydrogen uptake of 9.7 wt%.