官能团及金属修饰对IRMOF-9的甲烷分子吸附影响

Influence of functional group and metal ions decoration on methane gas adsorption in IRMOF-9

在介观假设的基础上,用GCMC方法,基于UFF力场,研究了金属有机骨架材料(IRMOF-9)在不同官能团(-NO_2,-NH_2)和不同金属离子(铝、钙、镁、铜、铁、钴、镍)修饰后对甲烷气体吸附性能的改变,并给出了理论解释。结果表明,官能团-NO_2、金属Al的修饰使IRMOF-9对甲烷的吸附能力显著提升,为实验研究提供了理论指导。

Based on the mesoscopic assumption and the Universal Force Field, the Zn^2＋ ions in metal organic framework （IRMOF-9） are substituted with 7 kinds of metal ions：Al^2＋, Ca^2＋, Mg^2＋, Cu^2＋, Fe^3＋, Co^2＋, Ni^2＋, with the decoration of two kinds of functional groups （-NO2 ,-NH2） at the same time. It is studied in this paper that how functional groups and metal ions decoration effect the gas-adsorption ability of IRMOF-9 based on the Grand Canonical MonteCarlo simulation. The result shows that the decorations of -NO2 and Al2＋ improve the gas-adsorption ability of IRMOF-9 incredibly.