【摘要】 采用巨正则蒙特卡罗方法,研究碱金属掺杂对单壁BN纳米管阵列(SWBNNTA-Single Walled Bo-ron Nitride Nanotube Arrays)物理吸附储氢的影响。揭示了碱金属掺杂是提高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,可使碱金属掺杂SWBNNTA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。更多还原

【Abstract】 The Influence of alkali metal doping on hydrogen physisorption in single-walled BN nanotube arrays(SWBNNTA) is investigated in detail by grand canonical Monte Carlo simulations.It indicates that alkali metal doping is an effective means to enhance the hydrogen storage capacity of SWBNNTA,and the best doping scheme is also presented in this article.The computational results show that the hydrogen storage capacity of alkali metal doped SWBNNTA 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 control of SWBNNTA’s structure and size.更多还原