TY  - JOUR
AV  - public
EP  - 10
JF  - Nature Communications
N1  - 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/.
SN  - 2041-1723
ID  - discovery10194275
VL  - 15
N2  - 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.
KW  - Science & Technology
KW  -  Multidisciplinary Sciences
KW  -  Science & Technology - Other Topics
KW  -  METAL-ORGANIC FRAMEWORKS
KW  -  CARBON-DIOXIDE
KW  -  CO2 CAPTURE
KW  -  BINDING
KW  -  DESIGN
KW  -  FIELD
KW  -  MOF
TI  - Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations
UR  - http://dx.doi.org/10.1038/s41467-024-48136-0
PB  - NATURE PORTFOLIO
Y1  - 2024/05/09/
A1  - Oktavian, Rama
A1  - Goeminne, Ruben
A1  - Glasby, Lawson T
A1  - Song, Ping
A1  - Huynh, Racheal
A1  - Qazvini, Omid Taheri
A1  - Ghaffari-Nik, Omid
A1  - Masoumifard, Nima
A1  - Cordiner, Joan L
A1  - Hovington, Pierre
A1  - Van Speybroeck, Veronique
A1  - Moghadam, Peyman Z
IS  - 1
ER  -