异型碳纳米管储氢性能的分子动力学模拟研究  

Molecular Dynamics Simulation Study of Hydrogen Storage in Heterojunction Carbon Nanotubes

作　　者：吴红丽[1] 邱介山[1] 郝策[1] 唐祯安[2] 

机构地区：[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

出　　处：《化学学报》2005年第11期990-996,i002,共8页Acta Chimica Sinica

摘　　要：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.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.

关 键 词：异型碳纳米管 储氢性能 分子动力学 温度 化学结构 

分 类 号：O613.71[理学—无机化学] TB383[理学—化学]