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-  2016 

Study on the hydrogen storage properties of metal organic frameworks (PCN-61, PCN-66) with high specific surface area

Keywords: 储氢 金属有机骨架 孔径分布 巨正则蒙特卡洛 吸附等温线
Hydrogen storage Metal organic frameworks Pore size distribution Grand canonical Monte Carlo Adsorption isotherm

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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.


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