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

Author

Listed:
  • 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)

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.

Suggested Citation

  • 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 , 2024. "Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-48136-0
    DOI: 10.1038/s41467-024-48136-0
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    References listed on IDEAS

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    1. L. Vanduyfhuys & S. M. J. Rogge & J. Wieme & S. Vandenbrande & G. Maurin & M. Waroquier & V. Van Speybroeck, 2018. "Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals," Nature Communications, Nature, vol. 9(1), pages 1-9, December.
    2. Simon Batzner & Albert Musaelian & Lixin Sun & Mario Geiger & Jonathan P. Mailoa & Mordechai Kornbluth & Nicola Molinari & Tess E. Smidt & Boris Kozinsky, 2022. "E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
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