应用巨正则蒙特卡洛方法，研究了PCN-61和PCN-66两类金属有机骨架材料的储氢性能；采用Horvath-Kawazoe(HK) 微孔分析方法，分析了两类金属有机骨架材料的孔径分布。研究结果表明：在低温77K，120个大气压条件下，PCN-61和PCN-66的质量储氢密度可达6.2%和7.0%. 低压吸附阶段，两种材料的储氢性能差别不大，随着压力的增加，由于PCN-66具有更多大于8 ？的孔径，因此在增压吸附过程中PCN-66表现出了更好的吸附能力。 The hydrogen storage properties of two kinds of metal organic frameworks (MOFs)，PCN-61 and PCN-66, have been studied by the grand canonical Monte Carlo method. Their pore size distributions are analyzed by the Horvath-Kawazoe (HK) method. It is found that at 77K and 12MPa, the hydrogen storage weight densities of PCN-61 and PCN-66 can reach 6.2% and 7.0%, respectively. When the pressure is less than 5000kPa, the hydrogen storage capacities of PCN-61 and PCN-66 are not much different. With the increase of pressure, the hydrogen storage capacity of PCN-66 is better than that of PCN-61. This is because when the pore size is less than 8 ？, both of them have almost the same pore volume, while if the pore size is increased from 8 ？ to 25 ？, the pore volume of PCN-66 is much larger than that of PCN-61.