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.

使用第一原理研究，我们研究了涂有Ca的B ₄₀的储氢能力。我们的结果表明，由于-2.820 eV的大结合能，Ca倾向于吸附在B ₄₀的七边形环的顶部中空中心上。较差的电荷计算表明，电荷从Ca转移到B _40会产生感应电场，因此H ₂分子被极化并吸附在B ₄₀的表面而没有解离。Ca ₆ B ₄₀络合物最多可吸附30 H ₂分子，平均吸附能为-0.177 eV / H _2。 储氢重量密度达到8.11 wt。％，高于能源部到2020年的目标。这些发现将为将来的储氢提供一种新的潜在结构。