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Molecular Simulation of Hydrogen Adsorption Density in Single-Walled Carbon Nanotubes and Multilayer Adsorption Mechanism 被引量：2

Molecular Simulation of Hydrogen Adsorption Density in Single-Walled Carbon Nanotubes and Multilayer Adsorption Mechanism
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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. 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.
作者 LianquanGUO ChangxiangMA ShuaiWANG HeMA XinLI
机构地区 SchoolofSciences SchoolofSciences SchoolofSciences SchoolofBasicCourses
出处 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2005年第1期123-127,共5页 材料科学技术（英文版）
关键词 Single-walled carbon nanotubes Molecular dynamics Multilayer adsorption Hydrogen storage Single-walled carbon nanotubes Molecular dynamics Multilayer adsorption Hydrogen storage
分类号 TB383 [一般工业技术—材料科学与工程]
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参考文献21

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同被引文献29

  • 1王玉芳,吴延昭,曹学伟,金庆华,丁大同,蓝国祥.手性单壁碳纳米管声子谱的计算[J].光散射学报,2006,18(3):196-199. 被引量：1
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Journal of Materials Science & Technology
2005年 第1期

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