MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations

Mixed matrix membranes (MMMs) are a strong alternative to the conventional polymeric which suffer from trade-off between selectivity and gas permeability. Considering existence of large number metal–organic frameworks (MOFs) polymers, computational screening MOF/polymer MMMs is strongly desired explore their upper limits in various separation processes before experimental efforts. In this work, we computed permeability CO2, CH4, N2, O2, H2, He gases 5599 metal organic using atomically-detailed simulations then assessed performances >180,000 different for 11 separations He/H2, He/N2, He/CH4, N2/CH4, H2/N2, H2/CH4 O2/N2, CO2/N2, CO2/CH4, H2/CO2, He/CO2. Our results revealed that many exceed bounds due high and/or selectivity. The impact MOFs on polymers was examined provide guidelines best MOF-polymer pairing variety separations. Data showed as fillers significantly improves 41 types without changing selectivities. Many offer great opportunity MMM applications by improving both such Teflon AF-2400 PTMSP-co(95/5) H2/CH4, PTMSDPA O2/N2 PTMSP CO2/CH4 MOF leading with exceptional selectivities were found have narrow pores low porosities. These will contribute directing efforts materials numerous industrially important applications.