Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Nency P. Domingues, Miriam J. Pougin, Yutao Li, Elias Moubarak, Xin Jin, F. Pelin Uran, Andres Ortega-Guerrero, Christopher P. Ireland, Pascal Schouwink, Christian Schürmann, Jordi Espín, Emad Oveisi, Fatmah Mish Ebrahim, Wendy Lee Queen and Berend Smit ()
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Nency P. Domingues: École Polytechnique Fédérale de Lausanne (EPFL)
Miriam J. Pougin: École Polytechnique Fédérale de Lausanne (EPFL)
Yutao Li: École Polytechnique Fédérale de Lausanne (EPFL)
Elias Moubarak: École Polytechnique Fédérale de Lausanne (EPFL)
Xin Jin: École Polytechnique Fédérale de Lausanne (EPFL)
F. Pelin Uran: École Polytechnique Fédérale de Lausanne (EPFL)
Andres Ortega-Guerrero: École Polytechnique Fédérale de Lausanne (EPFL)
Christopher P. Ireland: École Polytechnique Fédérale de Lausanne (EPFL)
Pascal Schouwink: École Polytechnique Fédérale de Lausanne (EPFL)
Christian Schürmann: Rigaku Europe SE
Jordi Espín: École Polytechnique Fédérale de Lausanne (EPFL)
Emad Oveisi: École Polytechnique Fédérale de Lausanne (EPFL)
Fatmah Mish Ebrahim: École Polytechnique Fédérale de Lausanne (EPFL)
Wendy Lee Queen: École Polytechnique Fédérale de Lausanne (EPFL)
Berend Smit: École Polytechnique Fédérale de Lausanne (EPFL)

Nature Communications, 2025, vol. 16, issue 1, 1-12

Abstract: Abstract Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among thousands of reported structures, many exhibit limited reproducibility — in either synthesis, performance, or both — owing to the sensitivity of synthetic conditions. Geometric distortions that may arise in the functional groups of pyrene-based ligands during synthesis and/or activation cannot easily be predicted. This sometimes leads to discrepancies between in silico and experimental results. Here, we investigate a series of pyrene-based MOFs for carbon capture. These structures share the same ligand (1,3,6,8–tetrakis(p–benzoic acid)pyrene (TBAPy)) but have different metals (M-TBAPy, M = Al, Ga, In, and Sc). The ligands stack parallel in their orthorhombic crystal structure, creating a promising binding site for CO2. As predicted, the metal is shown to affect the pyrene stacking distance and, therefore, the CO2 uptake. Here, we investigate the metal’s intrinsic effects on the MOFs’ crystal structure. Crystallographic analysis shows the emergence of additional phases, which thus impacts the overall adsorption characteristics of the MOFs. Considering these additional phases improves the prediction of adsorption isotherms, enhancing our understanding of pyrene-based MOFs for carbon capture.

Date: 2025
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DOI: 10.1038/s41467-025-56296-w

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