B(12)-containing volleyball-like molecule for hydrogen storage

A stable core–shell volleyball-like structure of B(12)@Li(20)Al(12) has been proposed using first-principles calculations. This structure with T(h) symmetry is constructed with a core structure of I(h)-B(12) and a volleyball-like shell of Li(20)Al(12). Frequency analysis and molecular dynamics simulations demonstrate the exceptional stability of B(12)@Li(20)Al(12). The chemical bonding analysis for B(12)@Li(20)Al(12) 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 B(12)@Li(20)Al(12), our calculated results indicate that about 58 H(2) molecules can be absorbed at most, leading to a gravimetric density of 16.4 wt%. The exceptionally stable core–shell volleyball-like B(12)@Li(20)Al(12) combined with its high hydrogen storage capacity indicates that it can be one of the outstanding hydrogen storage materials of the future.