Hydrogen molecules adsorption and storage in Sc coated cluster were investigated using density functional theory methods. Scandium atoms can bind strongly to the surfaces of due to the charge transfer between Sc and , and do not suffer from clustering on the substrate. cluster coated with three and four Sc atoms can adsorb 16 and 18 molecules with a binding energy of , corresponding to hydrogen storage capacity of 6.0 and 6.3 wt %, respectively. The stable can be applied as one of candidates for hydrogen storage materials at ambient conditions.
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