New Ti-decorated B 40 fullerene as a promising hydrogen storage material

Abstract

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.