A stable core-shell volleyball-like structure of B@LiAl has been proposed using first-principles calculations. This structure with symmetry is constructed with a core structure of -B and a volleyball-like shell of LiAl. Frequency analysis and molecular dynamics simulations demonstrate the exceptional stability of B@LiAl. The chemical bonding analysis for B@LiAl 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@LiAl, our calculated results indicate that about 58 H molecules can be absorbed at most, leading to a gravimetric density of 16.4 wt%. The exceptionally stable core-shell volleyball-like B@LiAl combined with its high hydrogen storage capacity indicates that it can be one of the outstanding hydrogen storage materials of the future.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9049906 | PMC |
| http://dx.doi.org/10.1039/c9ra10491g | DOI Listing |
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