中文摘要：

用密度功能的理论，我们调查了李的氢存储能力涂的 BC ₃ 蜂房表。我们的结果显示 18 个 H ₂ 分子能在 BC ₃ 与 9.68 wt% 和平均吸附精力的存储 gravimetric 密度复杂的李 ₆ 到达 0.206 eV/H ₂ 。这为以近周围的条件吸收和使放出的 H ₂ 分子是合乎需要的。

英文摘要：

Using density functional theory, we investigated the hydrogen storage capacity of Li coated BC3 honeycomb sheet. Our result indicates 18 H2 molecules can be adsorbed on BC3Li6 complex with a storage gravimetric density of 9.68 wt% and the average adsorption energy reaches 0.206 eV/H2. This is desirable for absorbing and desorbing H2 molecules at near ambient conditions.