MOF-177吸附CO2、CH4的模拟研究

摘要

Because of the adsorption mechanism of mentalorganic frameworks(MOFS)is dif-freult to obtain by expeimented methods,the adsorption information of CO2,CH4adsorbed by MOF-177 is studied by density functional theory(DFT)calculation and Grand Canonical Monte Carlo(GCMC)simulation.The isothermal adsorption curves,constant pressure adsorption ca-pacity,Henry′s coefficient,and the adsorption details of CO2 and CH4in MOF-177 were ob-tained.T he results of this study have a theoretical significance for understanding the mecha-nism of MOF adsorption and designing the more effective MOF adsorbent.%针对材料吸附机理难以实验获取的问题,采用密度泛函理论(DFT)计算和巨正则系综蒙特卡罗(GCMC)模拟相结合的方法研究MOF-177对CO2、CH4的吸附过程,得到各组分的等温吸附曲线、定压吸附量、亨利系数,并给出CO2和CH4在MOF-177中的吸附细节信息.该研究结果对于理解MOF材料吸附温室气体机理和开发筛选更有效的MOF吸附剂有理论指导意义.