Lithium Ethylene Dicarbonate Identified as the Primary Product of Chemical and Electrochemical Reduction of EC in 1.2 M LiPF6/EC:EMC Electrolyte

• DOI: 10.1021/jp052474w
• Publication Date: 2005-09-15T04:52:02Z
• Authors: Guorong V. Zhuang; Kang Xu; Hui Yang; T. Richard Jow; Philip N. Ross
• Keywords: Dimethyl carbonate; Passivation; Lithium carbonate

Lithium ethylene dicarbonate ((CH2OCO2Li)2) was chemically synthesized and its Fourier transform infrared (FTIR) spectrum obtained compared with that of surface films formed on Ni after cyclic voltammetry (CV) in 1.2 M lithium hexafluorophosphate (LiPF6)/ethylene carbonate (EC):ethyl methyl (EMC) (3:7, w/w) electrolyte metallic cleaved in-situ the same electrolyte. By comparison IR experimental spectra compound, we established title compound is predominant species both instances. Detailed analysis utilizing quantum chemical (Hartree-Fock) calculations indicates intermolecular association through O...Li...O interactions very important this compound. It likely passivation layer has a highly associated structure, but exact conformation could not be basis spectrum.