In situ single-crystal X-ray diffraction studies of physisorption and chemisorption of SO2 within a metal-organic framework and its competitive adsorption with water
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Living on an increasingly polluted planet, the removal of toxic pollutants such as sulfur dioxide (SO2) from the troposphere and power station flue gas is becoming more and more important. The CPO-27/MOF-74 family of metal–organic frameworks (MOFs) with their high densities of open metal sites is well suited for the selective adsorption of gases that, like SO2, bind well to metals and have been extensively researched both practically and through computer simulations. However, until now, focus has centered upon the binding of SO2 to the open metal sites in this MOF (called chemisorption, where the adsorbent–adsorbate interaction is through a chemical bond). The possibility of physisorption (where the adsorbent–adsorbate interaction is only through weak intermolecular forces) has not been identified experimentally. This work presents an in situ single-crystal X-ray diffraction (scXRD) study that identifies discrete adsorption sites within Ni-MOF-74/Ni-CPO-27, where SO2 is both chemisorbed and physisorbed while also probing competitive adsorption of SO2 of these sites when water is present. Further features of this site have been confirmed by variable SO2 pressure scXRD studies, DFT calculations, and IR studies.
Main , R M , Vornholt , S M , Ettlinger , R , Netzsch , P , Stanzione , M G , Rice , C M , Elliott , C , Russell , S E , Warren , M , Ashbrook , S E & Morris , R E 2024 , ' In situ single-crystal X-ray diffraction studies of physisorption and chemisorption of SO 2 within a metal-organic framework and its competitive adsorption with water ' , Journal of the American Chemical Society , vol. Ahead of print . https://doi.org/10.1021/jacs.3c11847
Journal of the American Chemical Society
DescriptionFunding: The authors are also grateful for financial assistancefrom the ERC under advanced grant 787073, the EPSRC for a studentship (EP/N509759/1) and support via the Collaborative Computational Projecton NMR Crystallography CCP-NC (EP/T02662/1), and the CRITICAT Centre for Doctoral Training (EP/L016419/1).
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