Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF 6

Parimalam, Bharathy S.; MacIntosh, Alex D.; Kadam, Rahul; Lucht, Brett L.

doi:10.1021/acs.jpcc.7b08433

Title: Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF ₆

Abstract

The anode solid electrolyte interface (SEI) on the anode of lithium ion batteries contains lithium carbonate (Li₂CO₃), lithium methyl carbonate (LMC), and lithium ethylene dicarbonate (LEDC). The development of a strong physical understanding of the properties of the SEI requires a strong understanding of the evolution of the SEI composition over extended timeframes. The thermal stability of Li₂CO₃, LMC, and LEDC in the presence of LiPF₆ in dimethyl carbonate (DMC), a common salt and solvent, respectively, in lithium ion battery electrolytes, has been investigated to afford a better understanding of the evolution of the SEI. The residual solids from the reaction mixtures have been characterized by a combination of X-ray photoelectron spectroscopy (XPS) and infrared spectroscopy with attenuated total reflectance (IR-ATR), while the solution and evolved gases have been investigated by nuclear magnetic resonance (NMR) spectroscopy and gas chromatography with mass selective detection (GC-MS). The thermal decomposition of Li₂CO₃ and LiPF₆ in DMC yields CO₂, LiF, and F₂PO₂Li. The thermal decomposition of LMC and LEDC with LiPF6 in DMC results in the generation of a complicated mixture including CO₂, LiF, ethers, phosphates, and fluorophosphates.

Authors:

Parimalam, Bharathy S. ^[1]; MacIntosh, Alex D. ^[1]; Kadam, Rahul ^[1];

^[1]

Department of Chemistry, University of Rhode Island, Kingston, Rhode Island 02881, United States

Publication Date:: 2017-10-02

Research Org.:: Univ. of Rhode Island, Kingston, RI (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1405196

Alternate Identifier(s):: OSTI ID: 1507999

Grant/Contract Number:: DE?SC0007074; SC0007074

Resource Type:: Published Article

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Name: Journal of Physical Chemistry. C Journal Volume: 121 Journal Issue: 41; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Parimalam, Bharathy S., MacIntosh, Alex D., Kadam, Rahul, and Lucht, Brett L. Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF 6.  United States: N. p., 2017. 
        Web.  doi:10.1021/acs.jpcc.7b08433.

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                    Parimalam, Bharathy S., MacIntosh, Alex D., Kadam, Rahul, & Lucht, Brett L. Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF 6.  United States.  doi:https://doi.org/10.1021/acs.jpcc.7b08433

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                    Parimalam, Bharathy S., MacIntosh, Alex D., Kadam, Rahul, and Lucht, Brett L. Mon .  
        "Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF 6".  United States.  doi:https://doi.org/10.1021/acs.jpcc.7b08433.

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@article{osti_1405196,

  title        = {Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF 6},

  author       = {Parimalam, Bharathy S. and MacIntosh, Alex D. and Kadam, Rahul and Lucht, Brett L.},

  abstractNote = {The anode solid electrolyte interface (SEI) on the anode of lithium ion batteries contains lithium carbonate (Li2CO3), lithium methyl carbonate (LMC), and lithium ethylene dicarbonate (LEDC). The development of a strong physical understanding of the properties of the SEI requires a strong understanding of the evolution of the SEI composition over extended timeframes. The thermal stability of Li2CO3, LMC, and LEDC in the presence of LiPF6 in dimethyl carbonate (DMC), a common salt and solvent, respectively, in lithium ion battery electrolytes, has been investigated to afford a better understanding of the evolution of the SEI. The residual solids from the reaction mixtures have been characterized by a combination of X-ray photoelectron spectroscopy (XPS) and infrared spectroscopy with attenuated total reflectance (IR-ATR), while the solution and evolved gases have been investigated by nuclear magnetic resonance (NMR) spectroscopy and gas chromatography with mass selective detection (GC-MS). The thermal decomposition of Li2CO3 and LiPF6 in DMC yields CO2, LiF, and F2PO2Li. The thermal decomposition of LMC and LEDC with LiPF6 in DMC results in the generation of a complicated mixture including CO2, LiF, ethers, phosphates, and fluorophosphates.},

  doi          = {10.1021/acs.jpcc.7b08433},

  journal      = {Journal of Physical Chemistry. C},

  number       = 41,

  volume       = 121,

  place        = {United States},

  year         = {2017},

  month        = {10}

}

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DOI: https://doi.org/10.1021/acs.jpcc.7b08433

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Cited by: 12 works

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Figures / Tables:

Figure 1: ¹⁹F and ³¹P NMR spectra of sample (a) 0.65 M LiPF₆/DMC, (b) Li₂CO₃ in 0.65 M LiPF₆/DMC, (c) LMC in 0.65 M LiPF₆/ DMC, and (d) LEDC in 0.65 M LiPF₆/DMC s after 48 h of storage at 55 °C.

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Title: Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF 6

Abstract

Citation Formats

Figures / Tables:

Simulation of capacity fade in lithium-ion batteries journal, January 2003

Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase journal, September 2012

Ageing mechanisms in lithium-ion batteries journal, September 2005

Reduction Reactions of Carbonate Solvents for Lithium Ion Batteries journal, January 2014

Identification of the Source of Evolved Gas in Li-Ion Batteries Using [sup 13]C-labeled Solvents journal, January 2008

Deciphering the multi-step degradation mechanisms of carbonate-based electrolyte in Li batteries journal, March 2008

X-ray photoelectron spectroscopy of negative electrodes from high-power lithium-ion cells showing various levels of power fade journal, November 2004

Defect Thermodynamics and Diffusion Mechanisms in Li 2 CO 3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries journal, March 2013

Capacity fade of Sony 18650 cells cycled at elevated temperatures journal, November 2002

Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries journal, December 2012

Effects of lithium salts on thermal stabilities of lithium alkyl carbonates in SEI layer journal, November 2012

Syntheses and Characterization of Lithium Alkyl Mono- and Dicarbonates as Components of Surface Films in Li-Ion Batteries journal, March 2006

Thermal behaviour of the lithiated-graphite/electrolyte interface through GC/MS analysis journal, November 2012

Li Ion Diffusion Mechanisms in Bulk Monoclinic Li 2 CO 3 Crystals from Density Functional Studies journal, October 2010

A Comparative Study of Synthetic Graphite and Li Electrodes in Electrolyte Solutions Based on Ethylene Carbonate-Dimethyl Carbonate Mixtures journal, January 1996

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring journal, February 2013

The Correlation Between the Surface Chemistry and the Performance of Li-Carbon Intercalation Anodes for Rechargeable ‘Rocking-Chair’ Type Batteries journal, January 1994

Capacity Fade Mechanisms and Side Reactions in Lithium-Ion Batteries journal, January 1998

Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries journal, October 2004

Electrochemical Intercalation of Lithium into Graphite journal, January 1993

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Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces journal, March 2016

Thermal runaway caused fire and explosion of lithium ion battery journal, June 2012

Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer journal, September 2016

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Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate journal, April 2013

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Title: Decomposition Reactions of Anode Solid Electrolyte Interphase (SEI) Components with LiPF ₆

Simulation of capacity fade in lithium-ion batteries
journal, January 2003

Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase
journal, September 2012

Ageing mechanisms in lithium-ion batteries
journal, September 2005

Reduction Reactions of Carbonate Solvents for Lithium Ion Batteries
journal, January 2014

Identification of the Source of Evolved Gas in Li-Ion Batteries Using [sup 13]C-labeled Solvents
journal, January 2008

Deciphering the multi-step degradation mechanisms of carbonate-based electrolyte in Li batteries
journal, March 2008

X-ray photoelectron spectroscopy of negative electrodes from high-power lithium-ion cells showing various levels of power fade
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Defect Thermodynamics and Diffusion Mechanisms in Li ₂ CO ₃ and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries
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Capacity fade of Sony 18650 cells cycled at elevated temperatures
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Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
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Effects of lithium salts on thermal stabilities of lithium alkyl carbonates in SEI layer
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Syntheses and Characterization of Lithium Alkyl Mono- and Dicarbonates as Components of Surface Films in Li-Ion Batteries
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Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
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Capacity Fade Mechanisms and Side Reactions in Lithium-Ion Batteries
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Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries
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Electrochemical Intercalation of Lithium into Graphite
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Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces
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