Nanosized Layered TOT Magnesium Silicates: Equilibrium Morphologies and Surface Speciation, a Computational and Experimental Study

Toulhoat, H.; Lin, Longfei; Brouri, Dalil; Krafft, Jean‐Marc; Millot, Yannick; Laugel, Guillaume

doi:10.1021/acs.jpcc.9b06794

Cited by 2 publications

(4 citation statements)

References 29 publications

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“…As surface models, we have considered talc "edge" planes obtained by cleavage of the bulk along (h,k,0) planes, and the {001} basal plane: We report elsewhere 40 Moreover, we designed insightful yet computationally tractable minimal models including water/basal planes interfaces with or without charge compensating substitutional defects. These models consist of 1x1x2 talc supercells, i.e.…”

Section: Computational Resultsmentioning

confidence: 99%

“…As surface models, we have considered talc "edge" planes obtained by cleavage of the bulk along the (h,k,0) planes and the {001} basal plane: We report elsewhere 40 the results of a theoretical surface thermodynamic study showing that the talc equilibrium morphology at 600 K in the presence of liquid water expresses exclusively the {130}, {100}, and the major {001} basal planes. The fully hydrated {130} and {100} surface terminations involve as expected Q 2 Si atoms and silanols (#Si-OH) resulting from the dissociative chemisorption of H 2 O, as well as 5fold coordinated Mg 2+ ions to adjacent structural O 2− and OH − anions, plus a molecularly chemisorbed H 2 O molecule completing each inner-sphere surface complex.…”

Section: ■ Computational Resultsmentioning

confidence: 99%

“…Fully Hydrated {130} and {100} Talc Edge Planes. We merely summarize the results reported elsewhere 40 in order to facilitate the discussion that follows. Figures S5 and S6 present the configurations obtained for the fully hydrated {130} and {100} edge planes expressed together with the {001} basal planes (hydrophobic if defectless) and the symmetry related facets in the equilibrium morphology in the presence of liquid water and 600 K (∼ synthesis temperature).…”

Section: (5) Model W[d6]is[n]is[d6]mentioning

confidence: 99%

“…Figure 7c and Table 4 column 2; [D5]IS: See Table 3 column 3, Figure 7d and Table 4 column 3; W[D2]: See Table 3 column 2, Figure 7b, and Table 4 column 4; [D3]: See Table 3 column 3, Figure7cand Table4 column6. We merely summarize the results reported elsewhere40 in order to facilitate the discussion which follows. FiguresS5 and S6present the configurations obtained for the fully hydrated {130} and {100} edge planes expressed together with the {001} basal planes (hydrophobic if defectless) and the symmetry related facets in the equilibrium morphology in presence of liquid water and 600K (~synthesis temperature).…”

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

et al. 2019

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By combining experimental spectroscopic, structural and physical characterizations, and extensive Density Functional Theory (DFT) 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 1 H and 29 Si spectra. Beyond the fact that a 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 to access the average morphologies and particle sizes of the samples by decomposing the 29 Si 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 in consistence with the same morphology.

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Section: Computational Resultsmentioning

confidence: 99%

Section: ■ Computational Resultsmentioning

confidence: 99%

Section: (5) Model W[d6]is[n]is[d6]mentioning

confidence: 99%

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