单壁碳纳米管储氢的量子理论模型

Study on Hydrogen Storage Model of Single-Walled Carbon Nanotubes

一些研究结果表明,碳纳米管是一种很有前途的储氢材料,并且这已成为纳米材料应用研究中的一项热点内容。尽管在碳纳米管储氢方面已有一些实验结果,但是就其储氢机理的研究还很不深入。在对单壁碳纳米管储氢问题的研究中,提出了碳纳米管的量子理论模型,根据解定态Schr?dinger方程,得出了H2分子沿管的径向穿透几率,从量子隧道贯穿角度,阐述了单壁碳纳米管的储氢机制。

Carbon nanotubes have been reported to be very promising materials for storing hydrogen form some research finding, which has been a hot spot in applied research field of nano materials. Although many experimental results for hydrogen storage in carbon nanotubes have been reported, corresponding theoretical investigation of adsorption mechanisms has almost not developed and it is difficult to see the theoretical equation of hydrogen storage quantity in particular. In this paper, hydrogen storage in carbon nanotubes was researched; the model of carbon nanotubes with quantum theory was established; by solving Schr？dinger equation, the probability of hydrogen molecules penetrating tube wall along radial direction was computed. At last, the hydrogen storage mechanism in single-walled carbon nanotubes was elaborated with quantum tunneling theory.