Characterization of lithium alkyl carbonates by X-ray photoelectron spectroscopy: Experimental and theoretical study

Rémi Dedryvère (1) , L. Gireaud (2) , S. Grugeon (2) , S. Laruelle (2) , J.-M. Tarascon (2) , Danielle Gonbeau (3)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
2 LRCS - Laboratoire réactivité et chimie des solides - UMR CNRS 7314
3 LCTPCM - Laboratoire de Chimie théorique et Physico-chimie moléculaire

Lithium alkyl carbonates ROCO2Li result from the reductive decomposition of dialkyl carbonates, which are the organic solvents used in the electrolytes of common lithium-ion batteries. They play a crucial role in the formation of surface layers at the electrode/electrolyte interfaces. In this work, we report on the X-ray photoelectron spectroscopy (XPS) characterization of synthesized lithium methyl and ethyl carbonates. Using Hartree-Fock ab initio calculations, we interpret and simulate the valence spectra of both samples, as well as several other Li alkyl carbonates involved in Li-ion batteries. We show that Li alkyl carbonates can be identified at the electrode's surface by a combined analysis of XPS core peaks and valence spectra. © 2005 American Chemical Society.

Mots clés: Lithium alkyl carbonates; XPS; valence spectra; lithium-ion batteries; ab initio; Hartree-Fock; simulation

Domaines: Matériaux; Chimie théorique et/ou physique

Rémi Dedryvère, L. Gireaud, S. Grugeon, S. Laruelle, J.-M. Tarascon, et al.. Characterization of lithium alkyl carbonates by X-ray photoelectron spectroscopy: Experimental and theoretical study. Journal of Physical Chemistry B, 2005, 109 (33), pp.15868-15875. ⟨10.1021/jp051626k⟩. ⟨hal-01560704⟩