B12-containing volleyball-like molecule for hydrogen storage

Abstract

A stable core–shell volleyball-like structure of B₁₂@Li₂₀Al₁₂ has been proposed using first-principles calculations. This structure with T_h symmetry is constructed with a core structure of I_h-B₁₂ and a volleyball-like shell of Li₂₀Al₁₂. Frequency analysis and molecular dynamics simulations demonstrate the exceptional stability of B₁₂@Li₂₀Al₁₂. The chemical bonding analysis for B₁₂@Li₂₀Al₁₂ is also conducted to confirm its stability and 46 multi-center two-electron σ bonds are observed, which are widely distributed throughout the core–shell structure. For the hydrogen storage capacity of the B₁₂@Li₂₀Al₁₂, our calculated results indicate that about 58 H₂ molecules can be absorbed at most, leading to a gravimetric density of 16.4 wt%. The exceptionally stable core–shell volleyball-like B₁₂@Li₂₀Al₁₂ combined with its high hydrogen storage capacity indicates that it can be one of the outstanding hydrogen storage materials of the future.