New Ti-decorated B(40) 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 (Ti(6)B(40)) 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.