BC3复合纳米管的储氢性能研究

采用巨正则蒙特卡罗方法（GCMC）研究了BC3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，BC3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H2分子以及H2分子和H2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 Study on Hydrogen Adsorption of BC3 Composite Nanotube

The physisorption of hydrogen storage in BC3 composite nanotubes was studied using Grand Canonical Monte Carlo method (GCMC). Some important physical amounts of different temperatures and pressures, such as adsorption isotherms and adsorption amounts were compared with carbon nanotubes. The results show that, the physisorption properties of BC3 nanotube are superior to those of carbon nanotube at all conditons. The main sources causing such different results between them were analyzed from the interaction energies among nanotubes and H2 molecule.