Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (11): 990-996. Previous Articles     Next Articles

Original Articles



  1. (1大连理工大学纳米材料科学研究中心 精细化工国家重点实验室 大连 116012)
    (2大连理工大学电子与信息工程学院 大连 116023)
  • 投稿日期:2004-08-12 修回日期:2005-01-03 发布日期:2010-12-10
  • 通讯作者: 邱介山

Molecular Dynamics Simulation Study of Hydrogen Storage in Heterojunction Carbon Nanotubes

WU Hong-Li1, QIU Jie-Shan*1, HAO Ce1, TANG Zhen-An2   

  1. (1 Carbon Research Laboratory, Center for Nano Materials and Science, School of Chemical Engineering,
    State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116012)
    (2Department of Electronic Engineering, Dalian University of Technology, Dalian 116023)
  • Received:2004-08-12 Revised:2005-01-03 Published:2010-12-10
  • Contact: QIU Jie-Shan

With an attempt to explore the potential of hydrogen storage in heterojunction carbon nanotubes, molecular dynamics (MD) simulations were performed on three symmetrical single-walled Y-branched carbon nanotubes [Y-CNT, Y(4,4), Y(6,6), Y(10,0)] and L-branched carbon nanotubes [L-CNT, L(9,0), L(6,6), L(10,0)]. For comparison, MD simulation study of hydrogen storage in straight carbon nanotubes were also conducted under the identical conditions. The simulation results show that at ambient temperature or below, the hydrogen amount adsorbed in heterojunction carbon nanotubes is higher than in corresponding straight CNT. The effects of the temperature, the diameter and helicity of the tube as well as the size and position of the defects on the heterojunction carbon nanotubes have been discussed in terms of hydrogen storage capability.

Key words: heterojunction carbon nanotube, hydrogen storage, molecular dynamics simulation