Unravelling the structure of CO2 in silica adsorbents: an NMR and computational perspective


his comprehensive review describes recent advancements in the use of solid-state NMR-assisted methods and computational modeling strategies to unravel gas adsorption mechanisms and CO2 speciation in porous CO2-adsorbent silica materials at the atomic scale. This work provides new perspectives for the innovative modifications of these materials rendering them more amenable to the use of advanced NMR methods.


Sardo, Mariana; Morais, Tiago; Soares, Márcio; Vieira, Ricardo; Ilkaeva, Marina; Lourenço, Mirtha; Marin-Montesinos, Ildefonso; Mafra, Luis*

nossos autores


This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI: 10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI: 10.54499/UIDP/50011/2020) & LA/P/0006/2020 (DOI: 10.54499/LA/P/0006/2020), financed from national funds through the FCT/MCTES (PIDDAC). We also acknowledge the funding from project PTDC/QUI-QFI/28747/2017 (GAS2MAT-DNPSENS-POCI-01-0145-FEDER-028), financed through FCT/MEC and cofinanced by FEDER under the PT2020 Partnership Agreement. The NMR spectrometers are part of the National NMR Network (PTNMR) and are partially supported by Infrastructure Project 022161 (cofinanced by FEDER through COMPETE 2020, POCI and PORL and FCT through PIDDAC). This work has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement 865974). FCT is also acknowledged by R. V., M. I. and M. A. O. L. for a Junior Researcher Position (CEECIND/02127/2017, CEECIND/00546/2018 and CEECIND/01158/2021 (DOI: 10.54499/2021.01158.CEECIND/CP1659/CT0022), respectively) and M. S. for an Assistant Research Position CEECIND/00056/2020 (DOI 10.54499/2020.00056.CEECIND/CP1589/CT0005). M. A. O. L. further acknowledges funding from the European Union's Horizon 2020 research and innovation programme under grant agreement no. 101090287. MI also acknowledges Spanish Ministry of Science, Innovation and Universities for the “Beatriz Galindo” Scholarship (MU-23-BG22/00145).

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