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

Cooley, Isabel; Efford, Louise; Besley, Elena

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.

Citation

Cooley, I., Efford, L., & Besley, E. (2022). Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks. Journal of Physical Chemistry C, 126(28), 11475-11486. https://doi.org/10.1021/acs.jpcc.2c02237

• 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