单壁BN纳米管和碳纳米管物理吸附储氢性能的理论对比研究

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 关键词： 巨正则蒙特卡罗方法(GCMC) 单壁氮化硼纳米管(SWBNNTs) 单壁碳纳米管(SWCNTs) 储氢

Comparative theoretical study of hydrogen storage in single-walled boron-nitride and carbon nanotubes

Using the grand canonical Monte Carlo simulations (GCMC), the physisorption storage of hydrogen in single-walled boron-nitride nanotubes (SWBNNTs) and single-walled carbon nanotubes (SWCNTs) is studied. The influences of nanotube diameter, temperature and chirality on physisorptions in SWBNNTs and SWCNTs are mainly investigated comparatively. The results show that, the physisorption properties of SWBNNTS are superior to those of SWCNTS at lower temperatures; however, with the increasing of temperature, the differences between them become smaller. The physisorption amounts of SWBNNTs are comparable with those of SWCNTs at ambient temperature, which are only slightly larger than SWCNTs under higher pressures; a reasonable theoretical explanation is also given. In addition, with respect to the influences of temperature, tube diameter and chirality on physisorptions of hydrogen storage, the SWBNNTs have the same trend as the SWCNTs.