异型碳纳米管储氢性能的分子动力学模拟研究

采用分子动力学(MD)方法对三种理想的Y型碳纳米管记为Y(4,4), Y(6,6), Y(10,0)]和三种L型碳纳米管记为L(9,0), L(6,6), L(10,0)]之储氢性能进行了模拟研究, 并与相应的直线型碳纳米管的储氢能力进行了比较, 同时考察了温度、碳纳米管的直径和螺旋性以及缺陷的位置和大小对异型碳纳米管储氢性能的影响. 结果表明, 在室温和低温条件下, 异型碳纳米管的储氢量高于直线型碳纳米管的储氢量, 且其储氢量大小随温度的降低和碳管直径的增大而增加, 椅式碳纳米管的储氢性能优于齿式碳纳米管, 而缺陷的位置和大小对异型碳管之储氢性能的影响则因碳管的形貌和直径的大小不同而存在差异.

Molecular Dynamics Simulation Study of Hydrogen Storage in Heterojunction Carbon Nanotubes

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.