锂掺杂单壁碳纳米管阵列储氢的计算机模拟

Computer simulation of hydrogen physisorption in Li-doped single walled carbon nanotube array

采用巨正则蒙特卡罗方法,研究锂掺杂对单壁碳纳米管阵列(SWCNTA-Single Walled Carbon Nanotube Array)物理吸附储氢的影响。揭示了锂的掺杂位置对提升SWCNTA的储氢能力有显著的影响,并给出了最佳的掺杂方案。计算结果显示,选择最佳的掺杂方案,并合理控制SWCNTA的结构与尺寸,可使锂掺杂SWCNTA在常温和中等压强下的物理吸附储氢量,达到和超过美国能源部提出的2015年研究目标。

The Influence of Li-doping on hydrogen physisorption in single-walled carbon nanotube array （SWCNTA） are investigated in detail by the grand canonical Monte Carlo simulations. It indicates that the doping position of atom Li observably affect＇s increasing the hydrogen storage capacity of SWCNTA, and the best doping scheme is presented in this article. A great deal of our computational results show that the hydrogen storage capacity （weight percent） of Li-doped SWCNTA can reach and exceed the 2015 target, which is presented by the U. S. Department of Energy, at normal temperature and moderate pressure with the best doping scheme and the reasonable controlling of SWCNTA＇ s structure and size.