Molecular Simulation of Hydrogen Adsorption Density in Single-Walled Carbon Nanotubes and Multilayer Adsorption Mechanism

被引：0
|
作者：
Lianquan GUO
机构：
来源：
Journal of Materials Science & Technology | 2005年 / 01期
关键词：
Single-walled carbon nanotubes; Molecular dynamics; Multilayer adsorption; Hydrogen storage;
D O I：
暂无
中图分类号：
O647.3 [吸附];
学科分类号：
070304 ; 081704 ;
摘要：
The adsorption of hydrogen onto single-walled carbon nanotubes (SWCNTs) was studied by molecular dynamics (MD) sim’lation. It was found that the hydrogen molecules distribute regularly inside and outside of the tube. Density distribution was computed for H2 molecule. Theoretical analysis of the result showed the multilayer adsorption mechanism of SWCNTs. The storage of H2 in SWCNTs is computed, which provides essential theoretical reference for further study of hydrogen adsorption in SWCNTs.
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页码：123 / 127
页数：5
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