AMBROZIO, Alan R.; LEYSSALE, Jean-Marc; PELLENQ, Roland J.-M.; DE SOUZA, Fabio Arthur Leao; VIGNOLES, Gérard L.; SCOPEL, Wanderlã Luis; FREITAS, Jair C. C.

doi:10.1021/acs.jpcc.0c02921

Laboratoire des Composites Thermostructuraux [LCTS]

PELLENQ, Roland J.-M.

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Article de revue

Ce document a été publié dans

Journal of Physical Chemistry C. 2020-05-13, vol. 124, n° 23, p. 12784-12793

Résumé en anglais

The 13C NMR chemical shifts corresponding to different sites in atomistic models of disordered carbons were computed at different H contents by employing DFT calculations. Structural models were generated by molecular dynamics simulations and validated by the pair distribution functions; further bonding analyses were carried out to determine the amount of sp3 and sp2 carbons in the structures. Specifically, the obtained results allow the distinction of the chemical shifts associated with different types of carbon sites, with different hybridization states and bonded or not to a hydrogen atom. The calculated NMR spectra show excellent agreement with experimental data and are thus useful to identify local structural features of disordered carbons.< Réduire

Mots clés en anglais

Hydrocarbons

Carbon

Aromatic compounds

Nuclear magnetic resonance spectroscopy

Materials

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https://oskar-bordeaux.fr/handle/20.500.12278/110146

DOI

http://dx.doi.org/10.1021/acs.jpcc.0c02921

Unités de recherche

Laboratoire des Composites Thermo Structuraux (LCTS) - UMR 5801

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13C NMR Parameters of Disordered Carbons:Atomistic Simulations, DFT Calculations and Experimental Results

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Résumé en anglais

Mots clés en anglais

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