Physisorption of molecular hydrogen on carbon nanotube with vacant defects.
Physisorption of molecular hydrogen on carbon nanotube with vacant defects.
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DOI：
10.1063/1.4879656
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发表时间：
2014-05
期刊：
影响因子：
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通讯作者：
Gang Sun;J. Tangpanitanon;Huaze Shen;Bo Wen;J. Xue;E. Wang;Limei Xu
中科院分区：
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作者：
Gang Sun;J. Tangpanitanon;Huaze Shen;Bo Wen;J. Xue;E. Wang;Limei Xu
氢分子在单壁碳纳米管（SWCNTs）上的物理吸附对于其工程应用和储氢具有重要意义。利用分子动力学模拟，我们研究了氢分子在单壁碳纳米管上的物理吸附与空缺陷，重点是空缺陷的大小和外部参数，如温度和压力的影响。我们发现，氢可以物理吸附在单壁碳纳米管通过一个空的缺陷时，缺陷的大小是超过一个阈值。通过控制缺陷的大小，我们能够从气体混合物中提取氢分子并将其存储在SWCNT内。我们还发现，外部参数，如低温和高压，增强单壁碳纳米管内的氢分子的物理吸附。此外，通过引入更多的缺陷，即，减少SWCNT上的碳原子数。
Physisorption of molecular hydrogen on single-walled carbon nanotubes (SWCNTs) is important for its engineering applications and hydrogen energy storage. Using molecular dynamics simulation, we study the physisorption of molecular hydrogen on a SWCNT with a vacant defect, focusing on the effect of the vacant defect size and external parameters such as temperature and pressure. We find that hydrogen can be physisorbed inside a SWCNT through a vacant defect when the defect size is above a threshold. By controlling the size of the defects, we are able to extract hydrogen molecules from a gas mixture and store them inside the SWCNT. We also find that external parameters, such as low temperature and high pressure, enhance the physisorption of hydrogen molecules inside the SWCNT. In addition, the storage efficiency can be improved by introducing more defects, i.e., reducing the number of carbon atoms on the SWCNT.