碳纳米管阵列储氢的物理吸附特性

The properties of hydrogen physisorption in carbon nanotube arrays

采用巨正则蒙特卡罗方法,在室温、100大气压下对以方阵和三角方式排列的碳纳米管阵列的物理吸附储氢进行计算机模拟,发现氢分子可被吸附于碳纳米管阵列的管内和管外,管外的储氢密度普遍高于管内,方阵阵列优于三角阵列,并给出了相应的理论解释。

The hydrogen physisorption in carbon nanotube arrays is simulated by grand canonical Monte Carlo method at room temperature and 100 Atm. We find that H_2 molecules can be adsorbed inside and outside SWCNTs (Single-walled Carbon Nanotubes), and the number density of H_2 outside SWCNTs is higher than that inside SWCNTs, and a square array is finer than a triangular array for hydrogen physisorption in carbon nanotube arrays. Further, we interpret them theoretically.