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

Alan Ambrozio , Jean-Marc Leyssale (1) , Roland J-M Pellenq , Fabio Al de Souza , Gérard L. Vignoles , Wanderla L Scopel , Jair Cc Freitas

1 ISM - Institut des Sciences Moléculaires

The 13 C NMR chemical shifts corresponding to di↵erent sites in atomistic models of disordered carbons were computed at di↵erent 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 sp 3 and sp 2 carbons in the structures. Specifically, the obtained results allow the distinction of the chemical shifts associated with di↵erent types of carbon sites, with di↵erent 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.

Domaines: Chimie

Alan Ambrozio, Jean-Marc Leyssale, Roland J-M Pellenq, Fabio Al de Souza, Gérard L. Vignoles, et al.. 13C NMR Parameters of Disordered Carbons: Atomistic Simulations, DFT Calculations, and Experimental Results. Journal of Physical Chemistry C, 2020, 124 (23), pp.12784-12793. ⟨10.1021/acs.jpcc.0c02921⟩. ⟨hal-03018518⟩