Yttrium-dispersed B₈₀ fullerenes: Promising materials for hydrogen storage

E-ISSN： 1286-4854|109|5|56004-56004

ISSN： 0295-5075

Source： EPL (EUROPHYSICS LETTERS), Vol.109, Iss.5, 2015-03, pp. : 56004-56004

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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 $-0.55\ \text{eV}/\text{H}_{2}$ . 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 $\text{Y}\text{-}d$ orbitals, $\text{H}_{2}\text{-}\sigma$ orbitals and $\text{H}_{2}\text{-}\sigma^{*}$ antibonding orbitals. Our work suggests a new route to better hydrogen storage material and advances our fundamental understanding of reversible hydrogen adsorption in nanostructures.