Lithium ethylene dicarbonate identified as the primary product of chemical and electrochemical reduction of EC in 1.2 M LiPF 6/EC:EMC electrolyte

Guorong V. Zhuang; Kang Xu; Hui Yang; T. Richard Jow; Philip N. Ross

doi:10.1021/jp052474w

Lithium ethylene dicarbonate identified as the primary product of chemical and electrochemical reduction of EC in 1.2 M LiPF ₆/EC:EMC electrolyte

Guorong V. Zhuang, Kang Xu, Hui Yang, T. Richard Jow, Philip N. Ross

Research output: Contribution to journal › Article › peer-review

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Abstract

Lithium ethylene dicarbonate ((CH ₂OCO ₂Li) ₂ was chemically synthesized and its Fourier transform infrared (FTIR) spectrum was obtained and compared with that of surface films formed on Ni after cyclic voltammetry (CV) in 1.2 M lithium hexafluorophosphate (LiPF ₆)/ ethylene carbonate (EC):ethyl methyl carbonate (EMC) (3:7, w/w) electrolyte and on metallic lithium cleaved in-situ in the same electrolyte. By comparison of IR experimental spectra with that of the synthesized compound, we established that the title compound is the predominant surface species in both instances. Detailed analysis of the IR spectrum utilizing quantum chemical (Hartree-Fock) calculations indicates that intermolecular association through O⋯Li⋯O interactions is very important in this compound. It is likely that the title compound in the passivation layer has a highly associated structure, but the exact intermolecular conformation could not be established on the basis of analysis of the IR spectrum.

Original language	English
Pages (from-to)	17567-17573
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	109
Issue number	37
DOIs	https://doi.org/10.1021/jp052474w
State	Published - 22 Sep 2005
Externally published	Yes

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@article{42b12e7830d5484bb0a78140e80e98be,

title = "Lithium ethylene dicarbonate identified as the primary product of chemical and electrochemical reduction of EC in 1.2 M LiPF 6/EC:EMC electrolyte",

abstract = "Lithium ethylene dicarbonate ((CH 2OCO 2Li) 2 was chemically synthesized and its Fourier transform infrared (FTIR) spectrum was obtained and compared with that of surface films formed on Ni after cyclic voltammetry (CV) in 1.2 M lithium hexafluorophosphate (LiPF 6)/ ethylene carbonate (EC):ethyl methyl carbonate (EMC) (3:7, w/w) electrolyte and on metallic lithium cleaved in-situ in the same electrolyte. By comparison of IR experimental spectra with that of the synthesized compound, we established that the title compound is the predominant surface species in both instances. Detailed analysis of the IR spectrum utilizing quantum chemical (Hartree-Fock) calculations indicates that intermolecular association through O⋯Li⋯O interactions is very important in this compound. It is likely that the title compound in the passivation layer has a highly associated structure, but the exact intermolecular conformation could not be established on the basis of analysis of the IR spectrum.",

author = "Zhuang, {Guorong V.} and Kang Xu and Hui Yang and Jow, {T. Richard} and Ross, {Philip N.}",

year = "2005",

month = sep,

day = "22",

doi = "10.1021/jp052474w",

language = "英语",

volume = "109",

pages = "17567--17573",

journal = "Journal of Physical Chemistry B",

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publisher = "American Chemical Society",

number = "37",

}

TY - JOUR

T1 - Lithium ethylene dicarbonate identified as the primary product of chemical and electrochemical reduction of EC in 1.2 M LiPF 6/EC:EMC electrolyte

AU - Zhuang, Guorong V.

AU - Xu, Kang

AU - Yang, Hui

AU - Jow, T. Richard

AU - Ross, Philip N.

PY - 2005/9/22

Y1 - 2005/9/22

N2 - Lithium ethylene dicarbonate ((CH 2OCO 2Li) 2 was chemically synthesized and its Fourier transform infrared (FTIR) spectrum was obtained and compared with that of surface films formed on Ni after cyclic voltammetry (CV) in 1.2 M lithium hexafluorophosphate (LiPF 6)/ ethylene carbonate (EC):ethyl methyl carbonate (EMC) (3:7, w/w) electrolyte and on metallic lithium cleaved in-situ in the same electrolyte. By comparison of IR experimental spectra with that of the synthesized compound, we established that the title compound is the predominant surface species in both instances. Detailed analysis of the IR spectrum utilizing quantum chemical (Hartree-Fock) calculations indicates that intermolecular association through O⋯Li⋯O interactions is very important in this compound. It is likely that the title compound in the passivation layer has a highly associated structure, but the exact intermolecular conformation could not be established on the basis of analysis of the IR spectrum.

AB - Lithium ethylene dicarbonate ((CH 2OCO 2Li) 2 was chemically synthesized and its Fourier transform infrared (FTIR) spectrum was obtained and compared with that of surface films formed on Ni after cyclic voltammetry (CV) in 1.2 M lithium hexafluorophosphate (LiPF 6)/ ethylene carbonate (EC):ethyl methyl carbonate (EMC) (3:7, w/w) electrolyte and on metallic lithium cleaved in-situ in the same electrolyte. By comparison of IR experimental spectra with that of the synthesized compound, we established that the title compound is the predominant surface species in both instances. Detailed analysis of the IR spectrum utilizing quantum chemical (Hartree-Fock) calculations indicates that intermolecular association through O⋯Li⋯O interactions is very important in this compound. It is likely that the title compound in the passivation layer has a highly associated structure, but the exact intermolecular conformation could not be established on the basis of analysis of the IR spectrum.

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U2 - 10.1021/jp052474w

DO - 10.1021/jp052474w

M3 - 文章

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SN - 1520-6106

VL - 109

SP - 17567

EP - 17573

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 37

ER -

Lithium ethylene dicarbonate identified as the primary product of chemical and electrochemical reduction of EC in 1.2 M LiPF ₆/EC:EMC electrolyte

Abstract

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