Theoretical comparative study on hydrogen storage of BC3 and carbon nanotubes

被引：0

作者：

Liu, Xiu-Ying ^{[1
]}

Zhang, Li-Ying ^{[1
]}

Li, Xiao-Feng ^{[2
]}

Kang, Guang-Sheng ^{[1
]}

Fan, Zhi-Qin ^{[1
]}

机构：

[1] Henan Univ Technol, Coll Sci, Zhengzhou 450001, Peoples R China

[2] Luoyang Normal Univ, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China

来源：

JOURNAL OF ATOMIC AND MOLECULAR SCIENCES | 2012年 / 3卷 / 04期

关键词：

BC3; nanotube; hydrogen storage; grand canonical Monte Carlo method (GCMC);

D O I：

10.4208/jams.121011.011412a

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

We have applied the grand canonical Monte Carlo method (GCMC) to investigate the physisorption properties of hydrogen storage in BC3 and carbon nanotubes, respectively. Some important physical amounts under different temperatures and pressures, such as adsorption isotherms and adsorption amounts were studied. The results show that, the physisorption properties of BC3 nanotube are superior to those of carbon nanotube at all conditions. The main reasons causing such different results between them were analyzed from the interaction energies among nanotubes and H-2 molecules.

引用

页码：367 / 374

页数：8

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