Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal–Organic Frameworks

This study shows that a range of separation applications for the MFM family of metal–organic frameworks (MOFs) can be expanded to include effective separations of Xe/Kr binary gas mixtures. The MFM family of copper paddlewheel-based, isoreticular MOFs has shown previously an excellent performance for CO2/CH4 and CO2/N2 gas separations. The proposed new function aids the development of this MOF series into a multiuse functional material. Xe/Kr separation is a critical step in production of the noble gases from air and in revalorizing xenon isotopes produced by a nuclear reactor. A complete analysis of Xe and Kr uptake and selectivity is presented, which also includes predictions of binding affinity of the guest atoms.