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本文用第一性原理平面波赝势方法模拟研究了手性单壁碳纳米管与氢分子的相互作用,考察了碳纳米管直径对储氢性能的影响.对单壁碳纳米管储氢的模拟结果表明:(1)物理吸附时,H_2可以吸附在空腔内,也可以吸附在管与管之间的空隙中,纳米管内部的氢吸附力均高于管外,而“完好无损”的H_2分子不能够穿过管壁而进入管内.(2)化学吸附时,碳纳米管对氢的吸附首先出现在管的边缘附近,碳纳米管局部会发生形变,SWCNTs的张力会随C—H键的增加而增大,系统不稳定.(3)随着直径的增加,纳米管内、外的氢吸附力差异减小.
In this paper, the first-principle plane-wave pseudopotential method was used to simulate the interaction between chiral SWNTs and hydrogen molecules, and the influence of carbon nanotubes diameter on the hydrogen storage properties was investigated. The results show that: (1) H 2 can be adsorbed in the cavity during physical adsorption, and can also be adsorbed in the space between the tube and the tube. The hydrogen adsorption capacity inside the nanotube is higher than that outside the tube, "H 2 molecules can not penetrate the tube wall and into the tube. (2) chemical adsorption, carbon nanotubes on hydrogen adsorption first appeared in the vicinity of the edge of the tube, the nanotubes will be localized deformation, SWCNTs tension with C -H bond increases, the system is unstable. (3) With the increase of diameter, the difference of hydrogen adsorption between the nanotube and the outside decreases.