摘要
借助于分子动力学方法,对单壁碳纳米管的储氢过程进行了模拟。根据得到的管内外H2分子的分布规律,计算了H2分子密度分布曲线,对其结果给出了理论分析和物理解释,提出了单壁碳纳米管储氢的多层吸附机制,定量地计算了碳纳米管储氢量(wt.%)。这些为进一步研究单壁碳纳米管储氢问题提供了必要的理论依据。
The adsorption of hydrogen gas into single-walled carbon nanotubes （SWCNTs） is studied by molecular dynamics. We find that regularities of distribution for hydrogen molecule inside and outside of tubes. Plots of density distribution for hydrogen molecule are computed. We analysis the result theoretically and find physical interpretation. Multilayer adsorption theory of single-walled carbon nanotubes is presented. The values for the quantity of hydrogen absorbed in single-walled carbon nanotubes are computed. It provide essential theoretical reference for further studying hydrogen adsorption in single-walled carbon nanotubes.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2006年第2期427-430,共4页
Journal of Synthetic Crystals
关键词
单壁碳纳米管
分子动力学
储氢
多层吸附
计算
single-walled carbon nanotubes
molecular dynamics
adsorption hydrogen
multilayer adsorption
compution
