High-capacity hydrogen storage on Li-decorated B16N16

The hydrogen adsorption on B16N16 clusters decorated by Li atoms is studied by density functional theory calculations. Li atoms transfer their electrons to the B atoms in B16N16 and form Li+ cations. The charges on Li are larger than 0.8 e. The hydrogen molecules are moderately polarized and adsorbed on the Li+ ions. The results indicate that each Li atom can adsorb two H-2 molecules with an adsorption energy of about 0.16 eV/H-2. The gravimetric hydrogen density can reach 9.15 wt% when B16N16Li12 adsorbs 24 H-2. The present calculation results are helpful for exploring reversible hydrogen storage materials with high recycling storage capacity at ambient conditions.