Ti-decorated B38 fullerene: A high capacity hydrogen storage material

Abstract

In the present study we investigate the stabilities, electronic properties and the hydrogen storage capacity of Ti-decorated B38 fullerene. All calculations have been performed by using first-principles calculations based on density functional theory. Our results show Ti atoms can be attached on top of the center of hexagonal holes of B38 fullerene with large binding energy (5.67 eV). Each Ti atom can bind up to six hydrogen molecules with an average adsorption energy of 0.22 eV/H2. While the B38 fullerene coated with 4 Ti atoms (4Ti/B38) can store 24 H2 molecules, the gravimetric density reaches up to 7.44 wt% with an average adsorption energy of 0.23 eV/H2. Based on these results we infer that Ti-decorated B38 fullerene is a potential material for hydrogen storage with high capacity and might motivate active experimental efforts in designing hydrogen storage media.