单壁碳纳米管低温及常温下储氢行为的模拟计算研究

摘要

In this article, the grand canonical Monte Carlo (GCMC) method included in GULP software system is adopted to study the hydrogen storage properties of armchair-type single-walled carbon nanotubes (SWNT) with at the low and normal temperatures. The adsorption isotherms with five different radii of SWNT at T=77 K and T=280 K are obtained. The manifold configuration diagrams of hydrogen molecule in the carbon nanotubes with the same caliber at different temperatures and pressures are also given. A further study on hydrogen physisorption is carried out under different pressures and different diameters of carbon nanotubes, separately, at temperatures of 77 K and 280 K, and the results are compared with each other. Finally, we put forward some constructive suggestions about how to improve the adsorption capacity of SWNT according to the results of our GCMC simulation. This may be useful for further investigation.%　　采用巨正则系综蒙特卡罗方法，通过含有此方法模块的GULP软件，系统地研究了扶手椅式单壁碳纳米管在低温和常温下的储氢性能，给出了5种半径的扶手椅管在液氮温度(77 K)和常温(280 K)下的吸附等温线，同一管径在不同温度不同压强下氢分子在碳纳米管中的分布构型图等。对77 K和280 K下不同压强不同管径的碳纳米管储氢能力做了较为全面的对比分析，最后根据模拟计算的结果，对碳纳米管储氢能力的强化提出了一些建设性意见。