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采用巨正则蒙特卡罗方法(GCMC)研究了单壁氮化硼纳米管(SWBNNTs)和单壁碳纳米管(SWCNTs)的物理吸附储氢性能,主要对比研究了纳米管的管径、温度和手性对二者物理吸附储氢量的影响.研究结果表明:在低温下,SWBNNTs的物理吸附储氢性能优于相应的SWCNTs;但是随着温度的升高,二者的物理吸附储氢性能差别越来越小,在常温下,SWBNNTs不具备有比SWCNTs更强的物理吸附储氢性能,而是和相同条件下的SWCNTs相差不大,只是在高压下的物理吸附储氢量稍稍大于SWCNTs,并给出了合理的理论解释;另外,管径、温度和手性对SWBNNTs物理吸附储氢性能的影响和SWCNTs的情形一样.
The physicadsorption hydrogen storage properties of single-walled boron nitride nanotubes (SWBNNTs) and single-walled carbon nanotubes (SWCNTs) were investigated by using GCM. The main research work was focused on the comparison of nanotube diameter, temperature and Chirality on the physical adsorption of hydrogen and hydrogen.The results show that: at low temperature, SWBNNTs physical adsorption hydrogen storage performance is better than the corresponding SWCNTs; but as the temperature increases, the two physical adsorption hydrogen storage performance The difference is getting smaller and smaller. At room temperature, SWBNNTs do not possess the stronger physical adsorption hydrogen storage capacity than SWCNTs, but have little difference with SWCNTs under the same conditions, but the physical adsorption hydrogen storage capacity under high pressure is slightly larger than that of SWCNTs , And gives a reasonable theoretical explanation. In addition, the influence of tube diameter, temperature and chirality on the physical adsorption hydrogen storage properties of SWBNNTs is the same as that of SWCNTs.