From first-principles calculations based on density functional theory, we find that the recently synthesized β₁₂ boron sheet is a perfect candidate for calcium-decoration and hydrogen storage application. In contrast to graphene where defects are required to capture Ca, the naturally formed hexagonal hollow ring in β₁₂ boron sheet provides the ideal site for Ca adsorption, and up to 6H₂ molecules for each Ca atom can be captured with a desirable binding energy of ∼0.2 eV/H₂. The gravimetric hydrogen density for Ca decorated boron sheet can reach up to 8.92 wt%. From the electronic analysis, it is found that both the orbital hybridizations and polarization mechanism play significant roles in H₂ adsorption and storage.

从基于密度泛函理论的第一原理计算，我们发现，所述最近合成β ₁₂硼片为钙装饰和储氢应用理想候选者。与此相反，以在需要的缺陷捕获的Ca的石墨烯，所述天然形成的六角空心环在β ₁₂硼手册提供的Ca吸附的理想位点，以及多达6H ₂为每个钙原子的分子可以与所期望的结合能捕获〜0.2 eV / H ₂。Ca修饰的硼片材的重量氢密度可以达到8.92 wt％。从电子分析中发现，轨道杂交和极化机制在H _2中均起着重要作用。 吸附和储存。