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

Dmytro Antypov, Aleksander Shkurenko, Prashant M. Bhatt, Youssef Belmabkhout, Karim Adil, Amandine Cadiau, Mikhail Suyetin, Mohamed Eddaoudi, Matthew J. Rosseinsky and Matthew S. Dyer ()
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Dmytro Antypov: University of Liverpool
Aleksander Shkurenko: Discovery and Development Research Group (FMD3)
Prashant M. Bhatt: Discovery and Development Research Group (FMD3)
Youssef Belmabkhout: Discovery and Development Research Group (FMD3)
Karim Adil: Discovery and Development Research Group (FMD3)
Amandine Cadiau: Discovery and Development Research Group (FMD3)
Mikhail Suyetin: Discovery and Development Research Group (FMD3)
Mohamed Eddaoudi: Discovery and Development Research Group (FMD3)
Matthew J. Rosseinsky: University of Liverpool
Matthew S. Dyer: University of Liverpool

Nature Communications, 2020, vol. 11, issue 1, 1-8

Abstract: Abstract Energy-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.

Date: 2020
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DOI: 10.1038/s41467-020-19207-9

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