Abstract
Using first principles study, we have investigated the hydrogen storage capacity of Ca-coated B40. Our result shows that Ca prefers to adsorb on the top hollow center of heptagonal ring of B40 due to the large binding energy of −2.820 eV. Bader charges calculation indicates that charges transfer from Ca to B40 result in an induced electric field so that H2 molecules are polarized and adsorbed onto the surface of B40 without dissociation. The Ca6B40 complex can adsorb up to 30 H2 molecules with average adsorption energy of −0.177 eV/H2 and the hydrogen storage gravimetric density reaches up to 8.11 wt.%, higher than the goal from DOE by the year 2020. These findings will suggest a new and potential structure for hydrogen storage in the future.
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