Hydrogen storage capability of cagelike Li3B12 clusters

The cagelike Li3B12 cluster that was predicted to possess high stability in a recent report [X. Dong et al., Angew. Chem. Int. Ed. 57, 4627 (2018)] was investigated as a candidate for hydrogen storage material within the density functional theory framework. Our computational results indicate that every Li atom in a Li3B12 cluster can at most attach six H-2 molecules, resulting in the gravimetric hydrogen uptake capacity of 24.8%. The binding energies of H-2 on clusters are in the range of 0.06-0.14 eV predicted with the wB97xD functional. Ab initio molecular dynamics simulations indicate that H-2 molecules are substantially attached by the host cluster at low temperature (77 K) and can be efficiently released at room temperature (298 K). Moreover, the adsorption and desorption kinetics of hydrogen molecules on the cluster can be adjusted by applying the external electric field.