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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.
The macropore monte carlo molecular simulation method was used to study the effect of micropores in single-walled carbon nanotubes (SWNTs), ie, single-walled carbon nanotubes (SWNTs), on the hydrogen storage performance of SWNTs. The comparison of the experimental results of nitrogen adsorption shows that the inner lumen of single-walled carbon nanotubes is the main site of adsorption.The superposition and utilization efficiency of the adsorption potentials in the lumen of single-walled carbon nanotubes are analyzed and it is found that when the diameter of the single-walled nanotubes is about 2nm Carbon nanotubes have the highest hydrogen storage capacity, and when the inter-tube spacing of single-walled carbon nanotube arrays increases, the inter-tube pores of the single-walled carbon nanotubes also become effective hydrogen adsorption sites.