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Comparative theoretical study of hydrogen storage in single-walled boron-nitride and carbon nanotubes

Sun Wei-Guo Liu Xiu-Ying Wang Chao-Yang Tang Yong-Jian Wu Wei-Dong Zhang Hou-Qiong Liu Miao Yuan Lei Xu Jia-Jing

Comparative theoretical study of hydrogen storage in single-walled boron-nitride and carbon nanotubes

Sun Wei-Guo, Liu Xiu-Ying, Wang Chao-Yang, Tang Yong-Jian, Wu Wei-Dong, Zhang Hou-Qiong, Liu Miao, Yuan Lei, Xu Jia-Jing
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  • Received Date:  25 April 2008
  • Accepted Date:  06 August 2008
  • Published Online:  20 February 2009

Comparative theoretical study of hydrogen storage in single-walled boron-nitride and carbon nanotubes

  • 1. (1)四川大学原子与分子物理研究所,成都 610065; (2)四川大学原子与分子物理研究所,成都 610065;中国工程物理研究院激光聚变研究中心,绵阳 621900; (3)中国工程物理研究院激光聚变研究中心,绵阳 621900

Abstract: Using the grand canonical Monte Carlo simulations (GCMC), the physisorption storage of hydrogen in single-walled boron-nitride nanotubes (SWBNNTs) and single-walled carbon nanotubes (SWCNTs) is studied. The influences of nanotube diameter, temperature and chirality on physisorptions in SWBNNTs and SWCNTs are mainly investigated comparatively. The results show that, the physisorption properties of SWBNNTS are superior to those of SWCNTS at lower temperatures; however, with the increasing of temperature, the differences between them become smaller. The physisorption amounts of SWBNNTs are comparable with those of SWCNTs at ambient temperature, which are only slightly larger than SWCNTs under higher pressures; a reasonable theoretical explanation is also given. In addition, with respect to the influences of temperature, tube diameter and chirality on physisorptions of hydrogen storage, the SWBNNTs have the same trend as the SWCNTs.

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