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用巨正则蒙特卡罗分子模拟方法研究了单壁纳米碳管中的微孔即单壁纳米碳管基本孔-内管腔和管间孔对单壁纳米碳管储氢性能的影响.与低温下氮气吸附实验结果的比较发现单壁纳米碳管的内管腔是吸附的主要位置.分析单壁纳米碳管内管腔中吸附势的叠加和利用效率，发现管径为2nm左右时单壁纳米碳管内管腔的储氢容量最高.当单壁纳米碳管阵列的管间距增加时，单壁纳米碳管的管间孔也会成为有效的氢吸附位.
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关键词:
- Monte Carlo方法 /
- 单壁纳米碳管 /
- 储氢 /
- 微孔
Using grand canonical ensemble Monte Carlo method,the effect of micropores,mainly the hollow cores of single-walled carbon nanotubes(SWNTs) and the interstitial channel among SWNTs,on the hydrogen adsorption of SWNTs was studied.Comparing with experimental observations,it was found that the hollow cores of SWNTs are the dominant sites for hydrogen adsorption,The overlap and efficiency of the adsorption potential inside a SWNT were analyzed,and it was found that the hydrogen adsorption capacity of the SWNTs is improved when the diameter of the SWNTs is around 2nm.The calculation also showed that the interstitial channel among SWNTs can become effective sites for hydrogen adsorption when the gap between two SWNTs increases.-
Keywords:
- Monte Carlo method /
- single-walled carbon nanotube /
- hydrogen adsorption /
- micropore
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中国物理学会期刊
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