The grand canonical Monte Carlo simulation of hydrogen adsorption in single-walled carbon nanotubes
The grand canonical Monte Carlo simulation of hydrogen adsorption in single-walled carbon nanotubes
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DOI：
10.1016/j.ijhydene.2016.10.077
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发表时间：
2017-02
影响因子：
7.2
通讯作者：
Zhi‐Yuan Zhang;Xiao-Hui Liu;Hua Li
中科院分区：
文献类型：
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作者：
Zhi‐Yuan Zhang;Xiao-Hui Liu;Hua Li
采用巨正则蒙特卡罗（GCMC）模拟方法，研究了不同温度和压力下氢在直径为1.4和2.7 nm的扶手椅型单壁碳纳米管（SWCNTs）中的吸附行为。还考虑了单壁碳纳米管中存在的假设缺陷的影响。计算结果表明，温度对储氢量的影响是显著的。在室温（280 K）下，直径为1.4和2.7 nm的单壁碳纳米管的储氢量均较低（<0.3%）。压力的影响是明显的，但假设的缺陷是不敏感的。在低温（77 K）下，储氢容量相对较高，其中DOE 2020年的目标可以通过较大的直径来实现。压力的影响不敏感，而假设缺陷对重量容量有明显的影响。此外，存在通过在低温下增加SWCNT中的缺陷来提高重量容量的方法。
The grand canonical Monte Carlo (GCMC) simulation is adopted to study the hydrogen adsorption in armchair single-walled carbon nanotubes (SWCNTs) with diameters 1.4 and 2.7 nm at different temperatures and pressures. The effect of hypothetical defects existing in a SWCNT is also considered. The calculated results indicate that the effect of temperature on the hydrogen storage capacity is significant. At room temperature (280 K), hydrogen storage capacity of SWCNTs with diameters 1.4 and 2.7 nm all are low (<0.3%). The effect of pressure is obvious, but the hypothetical defects are insensitive. At low temperature (77 K), the hydrogen storage capacity is relatively high, where the DOE goal for 2020 can be reached by the larger diameter. The effect of pressure is insensitive, while the hypothetical defects have distinctly effect on gravimetric capacity. Moreover, there is a way to improve the gravimetric capacity by increasing defects in SWCNTs at low temperature.