封闭单壁碳纳米锥吸附氢性能的模拟计算研究

Simulations of hydrogen storage in closed single-wall carbon nano-cones

为了研究封闭单壁碳纳米锥(SWCNC)吸附氢性能,采用雷纳德-琼斯势(L-J)12:6势能模型和巨正则蒙特卡罗方法(GCMC),模拟了5种锥度封闭SWCNC的吸氢过程.在室温高压情况下,顶角分别为112.9°、83.6°、60.0°、38.9°、19.2°,对应高度为0.48、0.65、0.62、0.96、1.28 nm的封闭SWCNC,内部与氢的结合能对应分别为0.187、0.165、0.166、0.148、0.103 e V时,得到最大氢吸附量质量分数分别为5.62%、6.47%、7.56%、6.87%、6.65%.结果表明封闭SWCNC的氢吸附量与结构有较大关系,优于在同等条件下的碳纳米管、富勒烯,在吸附存储方面有一定应用价值.

For studying the adsorption of hydrogen in closed single-wall carbon nano-cone（ SWCNC）,This paper uses the 6-12 Lennard-Jones potential and the grand canonical Monte Carlo（ GCMC） methods to systematically simulate the hydrogen absorption process in closed SWCNC of five vertex angles.Under the circumstances of high-pressure in room temperature,the SWCNC with apex angle respectively appears 112. 9°,83. 6°,60. 0°,38.9°,19.2° and its length is 0.48,0.65,0.62,0.96,1.28 nm accordingly.When the inside of the SWCNC and hydrogen binding energy is 0.187,0.165,0.166,0.148,0.103 e V,its gravimetric capacity is 5.62%,6.47%,7.56%,6.87%,6.65% with its maximum.According to the calculated results,there is a close relationship between hydrogen adsorption capacity and structure of SWCNC.The adsorption performance of SWCNC is better than that of carbon nanotubes and fullerene under the same conditions. And it has a certain application value in the adsorption and storage.