【作者】 黄德财；

【导师】 程锦荣；

【作者基本信息】 安徽大学 ， 理论物理， 2003， 硕士

【摘要】 氢在自然界中储量丰富，更具有燃烧后不污染环境的优点，因而被认为是新型能源的理想候选者。碳纳米管是九十年代初被发现的炭素家族新成员，它可以看作是二维石墨烯片层卷积的结果，其理想结构是由碳原子围成六边形网格状的无缝、中空管体，直径在零点几个到上百纳米，长度可达数百个微米。初步研究结果表明碳纳米管是一种很有前途的储氢材料。 本文首先从实验和理论两个方面对碳纳米管储氢的研究进展进行了介绍，对实验和理论结果及存在的问题作了总结，详细地介绍了巨正则蒙特卡罗(GCMC—Grand Canonical Monte Carlo)方法模拟碳纳米管储氢的细节。 其次，采用Lennard—Jones势描述碳纳米管内各粒子间的相互作用，在压强P=10MPa、温度T=293K的条件下，对单壁碳纳米管储氢的物理吸附过程进行了模拟。根据模拟结果，定量计算并分析了碳管内的势场分布、氢分子数和氢分子数密度的径向分布及其对应关系。指出碳纳米管储氢(物理吸附)的机制可用势能效应和空间效应描述。势能效应源于碳氢和氢氢之间的相互作用，空间效应则来自碳纳米管的中空结构。利用两种效应的最佳组合，可获得理想的储氢效果。 然后，重点研究了碳纳米管在方阵排列和三角排列时的储氢情况。模拟结果显示阵列碳纳米管的储氢量与碳管间距密切相关，并分别给出了直径为2nm、4nm、6nm的方阵阵列碳纳米管和直径为4nm的三角阵列碳纳米管的储氢量随管间距变化的规律，定量分析了储氢阵列碳纳米管的势场分布和氢分子的位形特征，揭示了阵列碳纳米管间隙部分的储氢密度高于管内部分。 最后，对本文进行作了总结并对下一步的工作提出了设想。更多还原

【Abstract】 Hydrogen is considered to be an ideal alternate fuel, because it is clean and abundantly reserved. Carbon nanotube (CNT) was discovered in early 1990’s. It is a new form of carbon that can be imagined to be seamless hollow tubes rolled up from two-dimensional graphite sheets. Their diameters range from several tenths to hundreds of nanometers and up to hundreds of microns in length. The current results have showed that carbon nanotubes(CNTs) is one of promising material for hydrogen storage.Firstly, we introduced the experimental and theoretical development of hydrogen storage in CNTs, generalized the data and the problem, explained the details of grand canonical Monte Carlo simulations (GCMC) method used in hydrogen storage in CNTs.Secondly, we simulated the physisorption character of hydrogen storage in CNTs by using the Lennard- Jones function to describe the interactions of H2-H2> C-H2 under the circumstance the pressure is lOMpa and the temperature is 293K. According to the simulated results, potential distribution > radius distribution of H2 number and number density of H2 in CNT were given by quantitative analysis. We pointed out the mechanism of hydrogen storage (physisorption) in CNT can be described by the potential effect and the space effect. The potential effect comes from the interactions of H2-t^C-H2 and the space effect comes from the CNT’s hollow configuration. It will obtain ideal hydrogen storage efficiency by optimizing the two effects.Thirdly, the properties of the CNTs bundle were emphatically investigated in square and triangular array. The simulated results showed that hydrogen storage capacity in CNTs is nearly related with the distance of CNT and they were given when the diameters equal 2, 4, 6 nanometers in square array and 6 nanometers in triangular array. We did quantitative analysis on the potential distribution and position character and found the number density of H2 in the interstice is higher than that inside the CNTs.Lastly, we summarized the text and proposed the next work.更多还原