高等学校化学学报 ›› 2019, Vol. 40 ›› Issue (3): 473-480.doi: 10.7503/cjcu20180780

• 物理化学 • 上一篇    下一篇

碱土金属Mg外掺杂硼笼B40Mg6的储氢性能

周晓锋, 周彦冰, 唐春梅()   

  1. 河海大学理学院, 南京 210098
  • 收稿日期:2019-11-19 出版日期:2019-01-15 发布日期:2019-01-15
  • 作者简介:

    联系人简介: 唐春梅, 女, 博士, 教授, 主要从事纳米材料的物理化学特性研究. E-mail: tcmnj@163.com

  • 基金资助:
    中央高校基本科研业务费专项资金(批准号: 2016B01914, 2018B19414)、 江苏省水利科技创新项目(批准号: 20155087)、 江苏省自然科学基金(批准号: BK20161501)和江苏省六大人才高峰项目(批准号: 2015-XCL-010) 资助.

Hydrogen Storage Capacity of the Alkaline Earth Metal Mg Exohedral Doped Boron Cage B40Mg6

ZHOU Xiaofeng, ZHOU Yanbing, TANG Chunmei*()   

  1. College of Science, Hohai Univeisity, Nanjing 210098, China
  • Received:2019-11-19 Online:2019-01-15 Published:2019-01-15
  • Contact: TANG Chunmei E-mail:tcmnj@163.com
  • Supported by:
    † Supported by the Fundamental Research Funds for the Central Universities, China(Nos.2016B01914, 2018B19414), the Water Science Innovation Project of Jiangsu Province, China(No.20155041612), the Natural Science Foundation of Jiangsu Province, China(No.BK20161501) and the Six Talent Peaks Project in Jiangsu Province, China(No.2015-XCL-010).

摘要:

对外掺杂碱土金属Mg的B40硼笼的储氢性能进行了密度泛函理论研究. 结果表明, B40笼含有2个六元环与4个七元环. 多个Mg原子对B40笼进行外掺杂时不会发生成簇现象, 有利于进一步储氢. Mg原子外掺杂的B40笼对H2分子的平均吸附能介于物理吸附与化学吸附之间(0.1~0.8 eV). 体系的储氢密度达到7.60%(质量分数). 储氢结构能在常温常压下释放H2分子, 因此, Mg原子外掺杂的B40笼比Mg合金具有更好的储氢性能.

关键词: B40, B40Mg, 储氢, 密度泛函理论

Abstract:

The density functional theory(DFT) was used to study the hydrogen storage capacity of alkaline earth metal Mg exohedral doped B40 cage structure. There are two B6 hexagon rings and four B7 heptagon rings in the B40 cage. The clustering of the Mg atoms on the surface of the B40 cage can be effectively avoided, which should be benefit for the further hydrogen storage. The average adsorption energy of H2 molecules is intermediate between physical adsorption and chemisorption. The hydrogen gravimetric density of B40Mg6 is 7.60%(mass fraction), which far exceed the target of 5.5%(mass fraction) by the year 2017 specified by the US Department of Energy. The hydrogen adsorbed structure tends to desorb hydrogen under the near-ambient conditions. Therefore, the Mg atom exohedral doped B40 cage has better hydrogen storage capacity than Mg alloy. This research can provide a very important theoretical basis for the development of hydrogen storage materials.

Key words: B40, B40Mg, Hydrogen storage, Density functional theory(DFT)

中图分类号: