Molecular and dissociative adsorption of multiple hydrogen molecules on transition metal decoratedC60

Recently we have predicted [] that Ti-decorated carbon nanotubes can adsorb up to hydrogen at ambient conditions. Here we show that a similar phenomenon occurs in light transition-metal decorated . While Sc and Ti prefer the hexagon sites with a binding energy of , V and Cr prefer double-bond sites with binding energies of 1.3 and , respectively. Heavier metals such as Mn, Fe, and Co do not bond on . Once the metals are adsorbed on , each can bind up to four hydrogen molecules with an average binding energy of . At high metal coverage, we show that a can accommodate six -site and eight -site metals, which can adsorb up to 56 molecules, corresponding to .