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

Cooley, Isabel; Efford, Louise; Besley, Elena

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


Authors

Isabel Cooley

Louise Efford



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.

Journal Article Type Article
Acceptance Date Jun 20, 2022
Online Publication Date Jul 7, 2022
Publication Date Jul 21, 2022
Deposit Date Jul 19, 2022
Publicly Available Date Jul 22, 2022
Journal Journal of Physical Chemistry C
Print ISSN 1932-7447
Electronic ISSN 1932-7455
Publisher American Chemical Society (ACS)
Peer Reviewed Peer Reviewed
Volume 126
Issue 28
Pages 11475-11486
DOI https://doi.org/10.1021/acs.jpcc.2c02237
Keywords Surfaces, Coatings and Films; Physical and Theoretical Chemistry; General Energy; Electronic, Optical and Magnetic Materials
Public URL https://nottingham-repository.worktribe.com/output/8857221
Publisher URL https://pubs.acs.org/doi/10.1021/acs.jpcc.2c02237

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