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 Th symmetry is constructed with a core structure of Ih-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.