Li修饰B<sub>12</sub>N<sub>12</sub>储氢行为的密度泛函理论研究

引用本文: 许文杰, 胡自玉, 邵晓红. Li修饰B₁₂N₁₂储氢行为的密度泛函理论研究[J]. 物理化学学报, 2012, 28(07): 1721-1725. doi: 10.3866/PKU.WHXB201205091 shu

Citation: XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong. Density Functional Theory Study on Li-Decorated B₁₂N₁₂ Cage for Hydrogen Storage Behavior[J]. Acta Physico-Chimica Sinica, 2012, 28(07): 1721-1725. doi: 10.3866/PKU.WHXB201205091 shu

Li修饰B₁₂N₁₂储氢行为的密度泛函理论研究

基金项目:
国家自然科学基金(51102009) (51102009)

中央高校基础基金(JD1109)资助项目 (JD1109)

摘要:

采用基于密度泛函理论(DFT)的第一性原理投影缀加波方法, 研究了Li 修饰的B₁₂N₁₂笼子的储氢行为.计算结果表明: Li 原子吸附在B₁₂N₁₂笼子的四元环和六元环相交的B－N桥位上, 相对于其它六个高对称吸附位置更稳定, B₁₂N₁₂笼子周围最多可以吸附3 个Li 原子, 最稳定的构型是三个Li 原子同时吸附在N原子顶位(Top-N site). 每个Li 原子的周围能吸附三个氢分子, 笼子外侧还可以吸附两个氢分子, 内部最多可以吸附5 个氢分子. 考虑到笼内和笼外的吸附, B₁₂N₁₂笼子总的储氢量(氢分子)达到9.1% (w).

关键词:

English

Density Functional Theory Study on Li-Decorated B₁₂N₁₂ Cage for Hydrogen Storage Behavior

1.
College of Science, Beijing University of Chemical Technology, Beijing 100029, P. R. China
Received Date: 13 February 2012
Available Online: 07 June 2012
Fund Project:
国家自然科学基金(51102009)

中央高校基础基金(JD1109)资助项目

Abstract:

Hydrogen storage behavior in a Li-decorated B₁₂N₁₂ cage is investigated using first-principles calculations based on density functional theory (DFT). In the optimized adsorption structure, three Li atoms are adsorbed above the N atom of the B₁₂N₁₂ cage (Top-N site). Each Li atom is adsorbed on the bridge site of B－N between the four- and six-membered rings. In addition, each Li atom in the B₁₂N₁₂ cage adsorbs three H₂ molecules, and two H₂ molecules are adsorbed outside the B₁₂N₁₂ cage, with an average H₂ adsorption energy of -0.14 eV. Inside the B₁₂N₁₂ cage, the adsorbed hydrogen remains in the molecular form. Our work shows that the maximum hydrogen storage capacity of Li-decorated B₁₂N₁₂ cage is 9.1% (w).

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

Li修饰B₁₂N₁₂储氢行为的密度泛函理论研究

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