How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?

We present a comprehensive computational study on how SO 2, NO 2, NO, CO, and O 2 affect the CO 2 adsorption in some MOFs which showed exceptionally high pure CO 2 uptake at low pressures. Our results show that SO 2 is a significant threat to CO 2 capture in Mg and Co/DOBDC MOFs, while Ni/DOBDC tolerates it very well. We further show that the presence of SO 2 might either increase or not affect the CO 2 uptake in some MOFs rather than causing a decrease as expected. Our results also reveal that NO 2, NO, and O 2 are a major concern for CO 2 adsorption in MOFs with adeninate linkers (e.g., Bio-MOFs).