物理化学学报 >> 2012, Vol. 28 >> Issue (07): 1721-1725.doi: 10.3866/PKU.WHXB201205091

理论与计算化学 上一篇    下一篇

Li修饰B12N12储氢行为的密度泛函理论研究

许文杰, 胡自玉, 邵晓红   

  1. 北京化工大学理学院, 北京 100029
  • 收稿日期:2012-02-13 修回日期:2012-05-07 发布日期:2012-06-07
  • 通讯作者: 邵晓红 E-mail:shaoxh@mail.buct.edu.cn
  • 基金资助:

    国家自然科学基金(51102009)和中央高校基础基金(JD1109)资助项目

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

XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong   

  1. College of Science, Beijing University of Chemical Technology, Beijing 100029, P. R. China
  • Received:2012-02-13 Revised:2012-05-07 Published:2012-06-07
  • Contact: SHAO Xiao-Hong E-mail:shaoxh@mail.buct.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (51102009) and Fundamental Research Funds for the Central Universities, China (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: 第一性原理, 修饰, B12N12, 储氢, 吸附能

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: First-principles, Decoration, B12N12, Hydrogen storage, Adsorption energy

MSC2000: 

  • O641