锂掺杂对单壁氮化硼纳米管阵列储氢的影响

Influence of Li-doping on hydrogen physisorption in single-walled boron nitride nanotube array

采用巨正则蒙特卡罗方法,研究了锂掺杂对单壁氮化硼纳米管阵列(SWBNNTA-SingleWalled Boron Nitride Nanotube Array)物理吸附储氢的影响.揭示了锂掺杂是提高SWBNNTA储氢能力的有效手段,并给出了最佳的掺杂方案.计算结果表明,选择最佳的掺杂方案,并合理控制SWBNNTA的结构与尺寸,可使锂掺杂SWBNNTA在常温、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 boron nitride nanotube array（ SWBNNTA-Single Walled Boron Nitride Nanotube Array ） were investigated in detail by the grand canonical Monte Carlo simulations. It indicated that Li-doping was an effective means to increase the hydrogen storage capacity of SWBNNTA, and the best doping scheme was presented in the article. A great deal of our computational results showed that the hydrogen storage capacity （weight percent） of Li-doped SWBNNTA could reach and exceed the 2015 target, which was presented by the U.S. Department of Energy, at normal temperature and moderate pressure with the best doping scheme and the reasonable controlling of SWBNNTA＇s structure and size.