THE EFFECT OF IMPURITIES ON CO2 CAPTURE FROM FLUE GAS IN METAL-ORGANIC FRAMEWORKS: A COMPUTATIONAL STUDY

摘要

Until now most of the CO2 capture research in Metal-Organic Frameworks (MOFs) focused on pure CO2 adsorption, or merely its capture from CO2/N2 mixtures. There is limited data available in literature on the effect of impurities found in flue gas on CO2 capture in MOFs. The effect of water has been studied to a certain extent; however, to the best of our knowledge there are only a few experimental or theoretical studies on the effect of other impurities. In this study using density functional theory (DFT) calculations and grand canonical Monte Carlo (GCMC) simulations we investigated the effect of CO, NO2, NO, O2, and SO2 in seven MOFs which have shown outstanding CO2 capture capacities.