【摘要】 采用巨正则蒙特卡罗方法模拟锂掺杂单壁碳纳米管阵列(SWCNTA-Single Walled CarbonNanotube Array)和钾掺杂SWCNTA的物理吸附储氢.重点研究了碱金属原子的种类和掺杂位置对SWCNTA储氢的影响.通过分析碱金属掺杂SWCNTA与氢分子间相互作用的差异及其变化的原因,给出了碱金属掺杂SWCNTA储氢量差异的理论解释,并对今后的研究工作提出了新的建议.更多还原

【Abstract】 Hydrogen physisorption in Li-doped and K-doped single walled carbon nanotube arrays (SWC-NTAs) is simulated by grand canonical Monte Carlo method.The influence of alkali metal atoms’ kind and doping-site position on hydrogen storage is investigated in detail.The difference of hydrogen storage capacity of alkali metal doped SWCNTAs is explained theoretically by analyzing the variation of interactions between hydrogen molecules and alkali-doped SWCNTA,some new suggestions for the future research and application are presented.更多还原