In this paper,Grand Canonical Monte Carlo （GCMC） is employed to study the adsorption behav- ior of CO2 in ZIFs with different topology （ ZIF- 2, - 3, - 4, - 10, - 64）. The results demonstrate that the adsorption amount of CO2 in all ZIFs increase with the pressure increasing, and the carbon dioxides storage capability of ZIF--10 is larger than other ZIFs. It is found that there is no significant relationship between the adsorption amount and aperture at low pressure. As for the high pressures, the adsorption capacity of CO2 is mainly determined by the aperture size. It is also clearly seen that the adsorption amount of CO2 in all ZIFs decreases with temperature increasing and the trend is more pronounced at ZIF--10 than at other ZIFs.%采用巨正则蒙特卡罗方法研究了CO2在不同拓扑结构ZIF－2、－3、－4、－10、－64中的吸附行为，计算得到298K温度下，压力范围从0．01到10000kPa的吸附等温线，结果表明：CO2吸附量在低压下随着压力的增加几乎呈线性急剧增长，在2000kPa左右CO2在ZIFs中吸附达到平衡，ZIF～10对CO2吸附量明显高于其它ZIFs，其饱和吸附压力为9000kPa。对ZIF孔径与吸附量关系的研究表明低压时的CO2在ZIF中的吸附量与孔径无明显关系，高压下CO2的吸附量由孔径大小所决定。并探讨了温度对吸附行为的影响，可知ZIF-10中CO2吸附量受温度影响最大，ZIF-64最小。
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