C < Sub > 60 < / Sub > Molecules Embedded Macroporous Mof Structure On Co < Sub > 2 < / Sub > The Influence Of The Ability To Capture

Macroporous metal organic frameworks (MOFs) are a kind of new materials for carbon dioxide capture. However, their capturing ability is weak at room temperature and low pressure. In order to increase the sites for carbon dioxide absorption, it is usual to modify the organic radicals of MOFs by polar molecules. Recently, Yaghi group suggested that the capturing ability of hydrogen could be improved by inserting such small molecular clusters as C6o into macroporous MOFs. We believe that the same method may also be effective for improving the capturing ability of carbon dioxide. However, to the best of our knowledge, no research has so far been performed on this topic.In this thesis, we have chosen three kinds of macroporous MOFs (MOF-177, MOF-180and MOF-200), and produced new MOFs C60@MOF-177, C60@MOF-180and C6o@MOF-200by inserting20,36, and40C6o molecules, respectively, into three MOFs. The grand canonical Monte Carlo (GCMC) simulation method, as implemented in the Materials Studio software, was then applied to research three major problems as follows:(1) the influence of the modified structure on the capturing capacity of carbon dioxide at the temperature of298K and the pressure ranging from0to1bar;(2) the impact of the modified structure on gas separation of the mixed gases CO2/CH4, CO2/CO, and CO2/H2, at the temperature of298K, and the pressure ranging from0to2bar; and (3) the isothermal curve of the modified structure for carbon dioxide adsorption at the temperature of298K and the pressure ranging from0to50bar. In comparison with the original MOF structures, we find that the CO2adsorption capacity for the three modified structures can be greatly improved at room temperature and low pressure.