Computational Identification and Experimental Evaluation of Metal–Organic Frameworks for Xylene Enrichment

Abstract

We report the computational discovery and experimental evaluation of nanoporous materials targeted at the adsorptive separation of p-xylene from a C8 aromatics mixture. We first introduce a computational method that is capable of efficiently predicting the p-xylene selectivities and capacities for a large database of porous materials. We then demonstrate the application of this method to screen a database of several thousand metal–organic framework (MOF) structures. Our computational screening methodology predicted that two MOFs with good solvothermal stability and commercially available linkers give comparable performance to the state-of-the-art zeolite BaX currently used in industrial p-xylene separations. The best-performing MOFs are then synthesized, and their xylene separation characteristics are evaluated in detail through breakthrough adsorption experiments and modeling. We find that the selectivities obtained in these materials are higher than that of any MOF previously reported in the literature ...