Hydrogen Storage in Titanium-decorated Boron Buckyball

Using first-principles electronic structure calculations, we investigate the potential of Ti-decorated B$_{80}$ for hydrogen storage medium. The Ti-decorated B$_{80}$ has the merit of an unexpected large binding energy of a Ti atom to B$_{80}$ which can overcome the problem of metal clustering. Up to four hydrogen molecules are found to be adsorbed on a single Ti atom coated on B$_{80}$. At high Ti coverage, we show that the Ti-decorated B$_{80 }$can adsorb up to 5 wt{\%} hydrogen and the calculated binding energy falls in the desirable range of 0.2-0.6eV/H$_{2}$ which is suitable for reversible hydrogen storage at room-temperature, near-ambient-pressure conditions.