@article { , title = {Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks}, abstract = {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.}, doi = {10.1021/acs.jpcc.2c02237}, eissn = {1932-7455}, issn = {1932-7447}, issue = {28}, journal = {Journal of Physical Chemistry C}, pages = {11475-11486}, publicationstatus = {Published}, publisher = {American Chemical Society (ACS)}, url = {https://nottingham-repository.worktribe.com/output/8857221}, volume = {126}, keyword = {Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}, year = {2022}, author = {Cooley, Isabel and Efford, Louise and Besley, Elena} }