【摘要】 采用巨正则蒙特卡罗方法,研究锂掺杂对单壁氮化硼纳米管阵列(SWBNNTA-Single Walled Boron Nitride Nanotube Array)物理吸附储氢的影响.揭示锂掺杂是提高SWBNNTA储氢能力的有效手段,并给出最佳掺杂方案.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.更多还原

【Abstract】 Hydrogen physisorption in Li-doped single-walled boron nitride nanotube array (SWBNNTA) is investigated in detail with grand canonical Monte Carlo simulations.It indicates that Li-doping is an effective mean to increase hydrogen storage capacity of SWBNNTA.The best doping scheme is studied.It shows that hydrogen storage capacity of Li-doped SWBNNTA at normal temperature and moderate pressure can exceed 2015 object of the U.S.Department of Energy.更多还原