B12-containing volleyball-like molecule for hydrogen storage

摘要

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.