eprintid: 10194275 rev_number: 7 eprint_status: archive userid: 699 dir: disk0/10/19/42/75 datestamp: 2024-07-09 10:57:41 lastmod: 2024-07-09 10:57:41 status_changed: 2024-07-09 10:57:41 type: article metadata_visibility: show sword_depositor: 699 creators_name: Oktavian, Rama creators_name: Goeminne, Ruben creators_name: Glasby, Lawson T creators_name: Song, Ping creators_name: Huynh, Racheal creators_name: Qazvini, Omid Taheri creators_name: Ghaffari-Nik, Omid creators_name: Masoumifard, Nima creators_name: Cordiner, Joan L creators_name: Hovington, Pierre creators_name: Van Speybroeck, Veronique creators_name: Moghadam, Peyman Z title: Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations ispublished: pub divisions: UCL divisions: B04 divisions: C05 divisions: F43 keywords: Science & Technology, Multidisciplinary Sciences, Science & Technology - Other Topics, METAL-ORGANIC FRAMEWORKS, CARBON-DIOXIDE, CO2 CAPTURE, BINDING, DESIGN, FIELD, MOF note: Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. 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: 2024-05-09 date_type: published publisher: NATURE PORTFOLIO official_url: http://dx.doi.org/10.1038/s41467-024-48136-0 oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_id: 2276136 doi: 10.1038/s41467-024-48136-0 medium: Electronic pii: 10.1038/s41467-024-48136-0 lyricists_name: Moghadam, Peyman lyricists_id: PZORO79 actors_name: Moghadam, Peyman actors_id: PZORO79 actors_role: owner funding_acknowledgements: [Royal Academy of Engineering]; IF2223-110 [Department of Science, Innovation and Technology (DSIT)]; [Royal Academy of Engineering]; [Engineering and Physical Science Research Council (EPSRC)]; [Research Board of Ghent University (BOF) - Ghent University, FWO]; 202002220216006 [Flemish Government, department EWI]; [Indonesian Endowment Fund for Education (LPDP)] full_text_status: public publication: Nature Communications volume: 15 number: 1 article_number: 3898 pages: 10 event_location: England issn: 2041-1723 citation: Oktavian, Rama; Goeminne, Ruben; Glasby, Lawson T; Song, Ping; Huynh, Racheal; Qazvini, Omid Taheri; Ghaffari-Nik, Omid; ... Moghadam, Peyman Z; + view all <#> Oktavian, Rama; Goeminne, Ruben; Glasby, Lawson T; Song, Ping; Huynh, Racheal; Qazvini, Omid Taheri; Ghaffari-Nik, Omid; Masoumifard, Nima; Cordiner, Joan L; Hovington, Pierre; Van Speybroeck, Veronique; Moghadam, Peyman Z; - view fewer <#> (2024) Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations. Nature Communications , 15 (1) , Article 3898. 10.1038/s41467-024-48136-0 <https://doi.org/10.1038/s41467-024-48136-0>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/10194275/1/Gas%20adsorption%20and%20framework%20flexibility%20of%20CALF-20%20explored%20via%20experiments%20and%20simulations.pdf