New Ti-decorated B40 fullerene as a promising hydrogen storage material

The newly found B-40 is the first experimentally observed all-boron fullerene and has potential applications in hydrogen storage. Here we investigate the binding ability and hydrogen storage capacity of Ti-decorated B-40 fullerene based on DFT calculations. Our results indicate that Ti shows excellent binding capability to B-40 compared with other transition metals. The B-40 fullerene coated by 6 Ti atoms (Ti6B40) can store up to 34 H-2 molecules, corresponding to a maximum gravimetric density of 8.7 wt%. It takes 0.2-0.4 eV/H-2 to add one H-2 molecule, which assures reversible storage of H-2 molecules under ambient conditions. The evaluated reversible storage capacity is 6.1 wt%. Our results demonstrate that the new Ti-decorated B-40 fullerene is a promising hydrogen storage material with high capacity.