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

Abstract

We present a comprehensive computational study on how SO2, NO2, NO, CO, and O2 affect the CO2 adsorption in some MOFs which showed exceptionally high pure CO2 uptake at low pressures. Our results show that SO2 is a significant threat to CO2 capture in Mg and Co/DOBDC MOFs, while Ni/DOBDC tolerates it very well. We further show that the presence of SO2 might either increase or not affect the CO2 uptake in some MOFs rather than causing a decrease as expected. Our results also reveal that NO2, NO, and O2 are a major concern for CO2 adsorption in MOFs with adeninate linkers (e.g., Bio-MOFs).