Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening

Air separation is one of the most challenging separations because very similar molecular dimensions gas molecules. We used a high-throughput computational screening approach to identify upper performance limits metal organic framework (MOF) membranes and MOF/polymer mixed matrix (MMMs) for O2/N2 separation. Gas permeabilities selectivities were calculated 5629 MOF 78,806 different types MMMs, which represent largest number MOF-based studied date air Our results showed that many exceed bound established polymer due their high and/or selectivities. The maximum achievable O2 permeability selectivity MMMs computed as 2710.8 Barrer 19.8, respectively. Results revealed can outperform composed traditional fillers, such zeolites, in terms selectivity. impacts purity mixture structural flexibility MOFs on performances also discussed. These provide molecular-level insights into adsorption diffusion behaviors N2 addition presenting structure-performance relations lead high-performance fillers MMMs.