Differential guest location by host dynamics enhances propylene/propane separation in a metal-organic framework

Dmytro Antypov, Aleksander Shkurenko, Prashant Bhatt, Youssef Belmabkhout, Karim Adil, Amandine Cadiau, Mikhail Suetin, Mohamed Eddaoudi, Matthew J. Rosseinsky, Matthew S. Dyer

Research output: Contribution to journalArticlepeer-review

42 Scopus citations


AbstractEnergy-efficient approaches to propylene/propane separation such as molecular sieving are of considerable importance for the petrochemical industry. The metal organic framework NbOFFIVE-1-Ni adsorbs propylene but not propane at room temperature and atmospheric pressure, whereas the isostructural SIFSIX-3-Ni does not exclude propane under the same conditions. The static dimensions of the pore openings of both materials are too small to admit either guest, signalling the importance of host dynamics for guest entrance to and transport through the channels. We use ab initio calculations together with crystallographic and adsorption data to show that the dynamics of the two framework-forming units, polyatomic anions and pyrazines, govern both diffusion and separation. The guest diffusion occurs by opening of the flexible window formed by four pyrazines. In NbOFFIVE-1-Ni, (NbOF5)$^{2−}$ anion reorientation locates propane away from the window, which enhances propylene/propane separation.
Original languageEnglish (US)
JournalNature Communications
Issue number1
StatePublished - Nov 30 2020

Bibliographical note

KAUST Repository Item: Exported on 2020-12-02
Acknowledged KAUST grant number(s): OSR-2016-RPP-3273
Acknowledgements: This publication is based upon work supported by the King Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OSR) under award number OSR-2016-RPP-3273. We acknowledge the HPC Materials Chemistry Consortium for providing access to UK’s national supercomputer ARCHER under the EPSRC grant EP/L000202 and CCF project as well as KAUST Supercomputing Laboratory for providing access to supercomputer Shaheen. D.A. thanks the Leverhulme Trust for funding via the Leverhulme Research Centre for Functional Materials Design (RC-2015-036). M.J.R. is a Royal Society Research Professor.


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