Yttrium-dispersed B ₈₀ fullerenes: Promising materials for hydrogen storage

Abstract

We report a first-principles study, which predicts that a single yttrium atom decorated on B80 fullerenes can maximally hold up six H2 molecules with an average binding energy of . The analysis with 12 Y atoms placed at the pentagons of B80 fullerenes showed no clustering effect, and the resulting B80Y12 complex can remarkably bind up to 71 H2 molecules, yielding a gravimetric storage capacity of 6.85 wt%. The interaction between hydrogen molecules and B80Y12 complex is attributed to the Dewar-Kubas mechanism involving the empty orbitals, orbitals and antibonding orbitals. Our work suggests a new route to better hydrogen storage material and advances our fundamental understanding of reversible hydrogen adsorption in nanostructures.