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Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs
Published on: January 17, 2020
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Reversing Benzene/Cyclohexane Selectivity through Varying Supramolecular Interactions Using Aliphatic, Isoreticular
Lauren K Macreadie1,2, Omid T Qazvini3, Ravichandar Babarao4,5
1School of Chemistry, University of Sydney, Sydney, New South Wales 2006, Australia.
ACS Applied Materials & Interfaces
|June 24, 2021
Summary
Metal-organic frameworks (MOFs) with 3D-linkers offer tailored pore shapes for selective adsorption. This study explores MOF selectivity for benzene and cyclohexane, identifying promising materials for industrial separations.
Area of Science:
- Materials Science
- Chemical Engineering
- Adsorption Science
Background:
- Effective solid-state adsorbents like metal-organic frameworks (MOFs) require tailored void spaces for selective component adsorption.
- Separating challenging mixtures, such as benzene (Bz) and cyclohexane (Cy), is crucial but often expensive and energy-intensive.
- The use of bulky 3D-linkers in MOF construction creates unique pore geometries, influencing guest adsorption preferences.
Purpose of the Study:
- To investigate the relationship between linker geometry (planar vs. 3D) and MOF selectivity for benzene and cyclohexane.
- To identify novel MOF materials with enhanced adsorption selectivity for industrial separation applications.
Main Methods:
- Synthesis and characterization of MOFs utilizing planar and 3D-linkers, including 3DL-MOF-1, CUB-5, and MOF-5.
- Experimental determination of adsorption selectivity for benzene and cyclohexane using breakthrough experiments.
- Computational modeling using Density Functional Theory with Grimme's D3 dispersion correction (DFT-D3) and breakthrough simulations.
Main Results:
- MOF-5 demonstrated an unexpected selective preference for cyclohexane adsorption at low pressures.
- CUB-5 and 3DL-MOF-1 exhibited selective adsorption of benzene.
- Computational studies elucidated the adsorption mechanisms and confirmed the experimental findings.
Conclusions:
- The choice of linker geometry significantly impacts MOF adsorption selectivity for benzene and cyclohexane.
- CUB-5 and MOF-5 show promise as efficient materials for future industrial separation processes.
- Further exploration of 3D-linker based MOFs is warranted for advanced separation technologies.
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