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Complementarity of Density Functional Theory and Nuclear Magnetic Resonance Tools To Probe the Nano-Layered Silicates Surface Chemistry and Morphology

  • Mathilde Poirier*
    Mathilde Poirier
    ERT Géomatériaux, GET, Université de Toulouse, CNRS, IRD, UPS, 14 Avenue Edouard Belin, 31400 Toulouse, France
    *E-mail: [email protected]. Tel.: (+33)787038049 (M.P.).
  • Yannick Millot
    Yannick Millot
    Laboratoire de Réactivité de Surface UMR 7197 Sorbonne Université-CNRS, UPMC, 4 Place Jussieu, 75005 Paris, France
  • Elisa Silva Gomes
    Elisa Silva Gomes
    Laboratoire de Réactivité de Surface UMR 7197 Sorbonne Université-CNRS, UPMC, 4 Place Jussieu, 75005 Paris, France
  • Maguy Jaber
    Maguy Jaber
    Laboratoire d’Archéologie Moléculaire et Structurale, Institut Universitaire de France, UMR 8220 Sorbonne Université-CNRS, UPMC, 4 Place Jussieu, 75005 Paris, France
    More by Maguy Jaber
  • Virginie Herledan
    Virginie Herledan
    Laboratoire de Réactivité de Surface UMR 7197 Sorbonne Université-CNRS, UPMC, 4 Place Jussieu, 75005 Paris, France
  • Guillaume Laugel
    Guillaume Laugel
    Laboratoire de Réactivité de Surface UMR 7197 Sorbonne Université-CNRS, UPMC, 4 Place Jussieu, 75005 Paris, France
  • Pierre Micoud
    Pierre Micoud
    ERT Géomatériaux, GET, Université de Toulouse, CNRS, IRD, UPS, 14 Avenue Edouard Belin, 31400 Toulouse, France
  • François Martin
    François Martin
    ERT Géomatériaux, GET, Université de Toulouse, CNRS, IRD, UPS, 14 Avenue Edouard Belin, 31400 Toulouse, France
  • Hélène Lauron-Pernot
    Hélène Lauron-Pernot
    Laboratoire de Réactivité de Surface UMR 7197 Sorbonne Université-CNRS, UPMC, 4 Place Jussieu, 75005 Paris, France
  • , and 
  • Hervé Toulhoat*
    Hervé Toulhoat
    Laboratoire de Réactivité de Surface UMR 7197 Sorbonne Université-CNRS, UPMC, 4 Place Jussieu, 75005 Paris, France
    *E-mail: [email protected]. Tel.: (+33)672766554 (H.T.).
Cite this: J. Phys. Chem. C 2020, 124, 1, 267–286
Publication Date (Web):December 19, 2019
https://doi.org/10.1021/acs.jpcc.9b05903
Copyright © 2019 American Chemical Society

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    Abstract

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    By combining experimental, spectroscopic, structural, and physical characterizations and extensive density functional theory simulations, unprecedented insight is gained on the local surface properties of synthetic talc nanoparticles, their structure, morphology and particle size distribution. Basically, the nuclear magnetic resonance (NMR) chemical shifts profiles of these nano-layered silicates were dissected thoroughly and revealed the existence of bulk and surface contributions in the 1H and 29Si spectra. Beyond the fact that significant knowledge has been acquired on the overall structure of the synthetic talc nanoparticles (mixture of defective and non-defective layers, with defects rejected on the external interfaces), the highlighting of these signals enabled us to access the average morphologies and particle sizes of the samples by decomposing the 29Si NMR profiles into Lorentzian contributions. Finally, the particle size distributions in number were also described in terms of a log-normal law. These distributions were compared to the particle sizes obtained from X-ray diffraction (XRD), Brunauer–Emmett–Teller measurements (BET), and dynamic light scattering (DLS) methods. The distributions of gyration radii determined by DLS are shown to match the distributions in size consistent with the same morphology.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.9b05903.

    • DLS size distribution of the series of nanosized synthetic talc samples (Table S1); SEM images of the nanosized talc samples with increasing crystallinity (Figure S1); 1H direct polarization MAS NMR spectrum of sodium acetate (Figure S2); {1H}–13C HETCOR spectra of ST-AcONa (Figure S3); example of deconvolution of a 1H DP MAS-NMR (Figure S4); slab models for the fully hydrated (130) talc edge (Figure S5) and (100) talc edge (Figure S6); 1H DQ-SQ PC7 spectrum of ST-6H (Figure S7); decompositions of 29Si NMR chemical shifts profiles (Figure S8); variation of log-normal talc nanoparticle size distribution parameters with synthesis time (Figure S9); example of log-normal distribution fitting DLS data of ST-2W (Figure S10); and supporting calculations (PDF)

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    Cited By

    This article is cited by 4 publications.

    1. Laureline Treps, Coralie Demaret, Dorothea Wisser, Bogdan Harbuzaru, Alain Méthivier, Emmanuelle Guillon, Denys Viktorovych Benedis, Axel Gomez, Theodorus de Bruin, Mickaël Rivallan, Leonor Catita, Anne Lesage, Céline Chizallet. Spectroscopic Expression of the External Surface Sites of H-ZSM-5. The Journal of Physical Chemistry C 2021, 125 (3) , 2163-2181. https://doi.org/10.1021/acs.jpcc.0c10200
    2. Hervé Toulhoat, Longfei Lin, Dalil Brouri, Jean-Marc Krafft, Yannick Millot, Guillaume Laugel, Hélène Lauron-Pernot. Nanosized Layered TOT Magnesium Silicates: Equilibrium Morphologies and Surface Speciation, a Computational and Experimental Study. The Journal of Physical Chemistry C 2019, 123 (44) , 26965-26979. https://doi.org/10.1021/acs.jpcc.9b06794
    3. Liva Dzene, Anne-Sophie Schuller, Frédéryck Tidas, Séverinne Rigolet, Jocelyne Brendlé, Christelle Delaite. In situ preparation of compounds using silanized mPEG inspired by talc-like structures. Dalton Transactions 2023, 52 (24) , 8384-8390. https://doi.org/10.1039/D2DT04016F
    4. Sang-Ho Chung, Adrian Ramirez, Tuiana Shoinkhorova, Ildar Mukhambetov, Edy Abou-Hamad, Selevedin Telalovic, Jorge Gascon, Javier Ruiz-Martínez. The Importance of Thermal Treatment on Wet-Kneaded Silica–Magnesia Catalyst and Lebedev Ethanol-to-Butadiene Process. Nanomaterials 2021, 11 (3) , 579. https://doi.org/10.3390/nano11030579

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