Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations

Rama Oktavian, Ruben Goeminne, Lawson T. Glasby, Ping Song, Racheal Huynh, Omid Taheri Qazvini, Omid Ghaffari-Nik, Nima Masoumifard, Joan L. Cordiner, Pierre Hovington, Veronique Speybroeck and Peyman Z. Moghadam ()
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Rama Oktavian: The University of Sheffield
Ruben Goeminne: Ghent University
Lawson T. Glasby: The University of Sheffield
Ping Song: Svante Inc.
Racheal Huynh: Svante Inc.
Omid Taheri Qazvini: Svante Inc.
Omid Ghaffari-Nik: Svante Inc.
Nima Masoumifard: Svante Inc.
Joan L. Cordiner: The University of Sheffield
Pierre Hovington: Svante Inc.
Veronique Speybroeck: Ghent University
Peyman Z. Moghadam: University College London

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract In 2021, Svante, in collaboration with BASF, reported successful scale up of CALF-20 production, a stable MOF with high capacity for post-combustion CO2 capture which exhibits remarkable stability towards water. CALF-20’s success story in the MOF commercialisation space provides new thinking about appropriate structural and adsorptive metrics important for CO2 capture. Here, we combine atomistic-level simulations with experiments to study adsorptive properties of CALF-20 and shed light on its flexible crystal structure. We compare measured and predicted CO2 and water adsorption isotherms and explain the role of water-framework interactions and hydrogen bonding networks in CALF-20’s hydrophobic behaviour. Furthermore, regular and enhanced sampling molecular dynamics simulations are performed with both density-functional theory (DFT) and machine learning potentials (MLPs) trained to DFT energies and forces. From these simulations, the effects of adsorption-induced flexibility in CALF-20 are uncovered. We envisage this work would encourage development of other MOF materials useful for CO2 capture applications in humid conditions.

Date: 2024
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DOI: 10.1038/s41467-024-48136-0

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