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采用巨正则蒙特卡罗方法(GCMC)研究了BC_3复合纳米管的物理吸附储氢性能,获得了该纳米管在不同温度和压强下的吸附等温线,及其在不同条件下的物理储氢吸附量,并和相应的碳纳米管进行了对比研究.结果表明,BC_3纳米管在所有条件下的储氢性能均优于相应的碳纳米管,因而它是一种比碳纳米管更强的氢存储介质,并从纳米管和H_2分子以及H_2分子和H_2分子之间的平均总相互作用能的分布情况等因素出发解释了这两种纳米管有不同储氢行为的原因.
The macroporous Monte Carlo method (GCMC) was used to study the physical adsorption hydrogen storage properties of BC_3 composite nanotubes. The adsorption isotherms of the nanotubes at different temperatures and pressures were obtained, and their physical hydrogen adsorption And compared with the corresponding carbon nanotubes.The results show that the BC_3 nanotubes have better hydrogen storage performance than the corresponding carbon nanotubes under all conditions and therefore it is a stronger hydrogen than carbon nanotubes Storage medium, and explained the reason of different hydrogen storage behaviors of the two nanotubes from the factors such as the distribution of the average total interaction energy between the nanotubes and H 2 molecules and H 2 molecules and H 2 molecules.