| 초록 |
Among various promising class of materials, metal organic frameworks (MOFs) are one of the most promising candidates for CO2 capture from flue gases. In particular, M-MOF-74s, with M representing different metals, are equipped with open metal sites that can adsorb very high CO2 uptake at room temperature and low pressure. However, these structures are known to have poor CO2 capture performance in moist conditions as water binds strongly to the open metal sites in M-MOF-74 structures. In this computational study, we employ a pore space partition strategy through a symmetry-matching regulated ligand insertion within these MOFs to reduce the effect of water. On the basis of the space partition strategy, we have computationally created new material with high selectivity toward CO2 over H2O, thereby making the new structures more robust in realistic flue gas conditions. |
