氢在多壁碳纳米管中的吸附储存

利用巨正则系综蒙特卡罗(GCMC)的方法模拟了氢在多壁碳纳米管中的吸附,氢气分子之间、氢气分子和碳原子之间的相互作用势能采用Lennard-Jones势能模型。模拟了不同结构参数(管内径、管壁数、管壁间距)的多壁碳纳米管在77K和298K下的吸附等温线,分析了多壁碳纳米管的管内径、管壁数以及管壁间距对吸附性能的影响。模拟结果表明:多壁碳纳米管的管壁数和管壁间距对吸附性能的影响较明显;管壁数越少,管壁间距越大,其吸附性能越好;多壁碳纳米管的管内径对其吸附性能的影响甚微。

The adsorption storage of hydrogen in multi-walled carbon nanotubes

The adsorption of hydrogen in multi-walled carbon nanotubes is studied with grand canonical ensemble monte carlo method.The interaction between hydrogen molecules and the interaction between hydrogen molecules and carbon atoms are described with Lennard-Jones potential model.The hydrogen adsorption isotherms in multi-walled carbon nanotubes of different structural parameters such as inner diameter,tube walls and inner-wall distance at 77K and 298K have been simulated.The effect of inner diameter,tube walls and inner-wall distance of multi-walled carbon nanotubes on adsorption ability is analyzed. The simulated results show that the effect of tube walls and inner-walls distance on adsorption ability is apparent.The less the tube wall is or the larger the inner-wall distance,the better the adsorption ability is.The inner diameter put little effects on adsorption ability of multi-walled carbon nanotubes.