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

材料科学技术（英文）, 2005, 21(1): 123-127.

^1, , ^2, , ^3, , ^4, , ^5,

1.School of Sciences, Shenyang University of Technology, Shenyang 110023, China;School of Sciences, Northeastern University, Shenyang 110004, China

2.School of Sciences, Northeastern University, Shenyang 110004, China

3.School of Sciences, Shenyang University of Technology, Shenyang 110023, China

4.School of Sciences, Shenyang University of Technology, Shenyang 110023, China

5.School of Basic Courses, Shenyang Pharmaceutical University, Shenyang 110015, China

基金项目: This work was supported by the Key Program of Science Research(202063314) Foundation of the Ministry of Education, Liaoning Province, China

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

Keywords： Single-walled carbon nanotubes

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

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