Coupled LiPF6 Decomposition and Carbonate Dehydrogenation Enhanced by Highly Covalent Metal Oxides in High-Energy Li-Ion Batteries

Yu, Yang; Karayaylali, Pinar; Katayama, Yu; Giordano, Livia; Gauthier, Magali; Maglia, Filippo; Jung, Roland; Lund, Isaac; Shao-Horn, Yang

doi:10.1021/acs.jpcc.8b07848

Coupled LiPF₆ Decomposition and Carbonate Dehydrogenation Enhanced by Highly Covalent Metal Oxides in High-Energy Li-Ion Batteries

Journal Article · Wed Oct 31 00:00:00 EDT 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.8b07848· OSTI ID:1543653

Yu, Yang ^[1]; Karayaylali, Pinar ^[1]; ^[2]; ^[1]; Gauthier, Magali ^[1]; Maglia, Filippo ^[3]; Jung, Roland ^[3]; Lund, Isaac ^[4]; ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Yamaguchi Univ., Ube (Japan)
BMW Group, München (Germany)
BMW Group Technology Office, Mountain View, CA (United States)

The (electro)chemical reactions between positive electrodes and electrolytes are not well understood. In this work, we examined the oxidation of a LiPF₆-based electrolyte with ethylene carbonate (EC) with layered lithium nickel, manganese, and cobalt oxides (NMC). Density functional theory calculations showed that the driving force for EC dehydrogenation on oxides, yielding surface protic species, increased with greater Ni content in NMC. Ex situ infrared and Raman spectroscopy revealed experimental evidence for EC dehydrogenation on charged NMC surfaces. Protic species on charged NMC surfaces from EC dehydrogenation could further react with LiPF₆ to generate less-coordinated F species such as PF₃O-like and lithium nickel oxyfluoride species on charged NMC particles and HF and PF₂O₂^– in the electrolyte. Larger degree of salt decomposition was coupled with increasing EC dehydrogenation on charged NMC with increasing Ni or lithium deintercalation. Lastly, an oxide-mediated chemical oxidation of electrolytes was proposed, providing new insights in stabilizing high-energy positive electrodes and improving Li-ion battery cycle life.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543653

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 48 Vol. 122; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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XSEDE: Accelerating Scientific Discovery Towns, John; Cockerill, Timothy; Dahan, Maytal Computing in Science & Engineering, Vol. 16, Issue 5 https://doi.org/10.1109/mcse.2014.80	journal	September 2014
Toward Reliable Values of Electrochemical Stability Limits for Electrolytes Xu, Kang Journal of The Electrochemical Society, Vol. 146, Issue 11 https://doi.org/10.1149/1.1392609	journal	January 1999
The Study of Surface Phenomena Related to Electrochemical Lithium Intercalation into Li[sub x]MO[sub y] Host Materials (M = Ni, Mn) Aurbach, Doron; Gamolsky, Kira; Markovsky, Boris Journal of The Electrochemical Society, Vol. 147, Issue 4 https://doi.org/10.1149/1.1393357	journal	January 2000
Effect of AlPO[sub 4]-Nanoparticle Coating Concentration on High-Cutoff-Voltage Electrochemical Performances in LiCoO[sub 2] Lee, Joon-Gon; Kim, Byoungsoo; Cho, Jaephil Journal of The Electrochemical Society, Vol. 151, Issue 6 https://doi.org/10.1149/1.1723495	journal	January 2004
The Impact of Co[sup 2+] Ions in Solutions on the Performance of LiCoO[sub 2], Li, and Lithiated Graphite Electrodes Markovsky, B.; Rodkin, A.; Salitra, G. Journal of The Electrochemical Society, Vol. 151, Issue 7 https://doi.org/10.1149/1.1759697	journal	January 2004
Annealing-Temperature Effect on Various Cutoff-Voltage Electrochemical Performances in AlPO[sub 4]-Nanoparticle-Coated LiCoO[sub 2] Cho, Jaephil; Kim, Byoungsoo; Lee, Joon-Gon Journal of The Electrochemical Society, Vol. 152, Issue 1 https://doi.org/10.1149/1.1825387	journal	January 2005
XPS Study on Al[sub 2]O[sub 3]- and AlPO[sub 4]-Coated LiCoO[sub 2] Cathode Material for High-Capacity Li Ion Batteries Verdier, S.; El Ouatani, L.; Dedryvère, R. Journal of The Electrochemical Society, Vol. 154, Issue 12 https://doi.org/10.1149/1.2789299	journal	January 2007
Precision Measurements of the Coulombic Efficiency of Lithium-Ion Batteries and of Electrode Materials for Lithium-Ion Batteries Smith, A. J.; Burns, J. C.; Trussler, S. Journal of The Electrochemical Society, Vol. 157, Issue 2 https://doi.org/10.1149/1.3268129	journal	January 2010
Oxygen Release and Its Effect on the Cycling Stability of LiNi _x Mn _y Co _z O ₂ (NMC) Cathode Materials for Li-Ion Batteries Jung, Roland; Metzger, Michael; Maglia, Filippo Journal of The Electrochemical Society, Vol. 164, Issue 7 https://doi.org/10.1149/2.0021707jes	journal	January 2017
Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn ₂ O ₄ Cathode Kumar, Nitin; Leung, Kevin; Siegel, Donald J. Journal of The Electrochemical Society, Vol. 161, Issue 8 https://doi.org/10.1149/2.009408jes	journal	January 2014
Special Synergy between Electrolyte Additives and Positive Electrode Surface Coating to Enhance the Performance of Li[Ni _0.6 Mn _0.2 Co _0.2 ]O ₂ /Graphite Cells Arumugam, Rajalakshmi Senthil; Ma, Lin; Li, Jing Journal of The Electrochemical Society, Vol. 163, Issue 13 https://doi.org/10.1149/2.0171613jes	journal	January 2016
Differential Thermal Analysis of Li-Ion Cells as an Effective Probe of Liquid Electrolyte Evolution during Aging Day, R. P.; Xia, J.; Petibon, R. Journal of The Electrochemical Society, Vol. 162, Issue 14 https://doi.org/10.1149/2.0181514jes	journal	January 2015
Measuring Oxygen Release from Delithiated LiNi _x Mn _y Co _1-x-y O ₂ and Its Effects on the Performance of High Voltage Li-Ion Cells Xiong, D. J.; Ellis, L. D.; Li, J. Journal of The Electrochemical Society, Vol. 164, Issue 13 https://doi.org/10.1149/2.0291713jes	journal	January 2017
Studies of the Effect of Varying Vinylene Carbonate (VC) Content in Lithium Ion Cells on Cycling Performance and Cell Impedance Burns, J. C.; Petibon, R.; Nelson, K. J. Journal of The Electrochemical Society, Vol. 160, Issue 10 https://doi.org/10.1149/2.031310jes	journal	January 2013
Review—Recent Advances and Remaining Challenges for Lithium Ion Battery Cathodes: I. Nickel-Rich, LiNi Schipper, Florian; Erickson, Evan M.; Erk, Christoph Journal of The Electrochemical Society, Vol. 164, Issue 1 https://doi.org/10.1149/2.0351701jes	journal	December 2016
Raman Microscopy of Lithium-Manganese-Rich Transition Metal Oxide Cathodes Ruther, Rose E.; Callender, Andrew F.; Zhou, Hui Journal of The Electrochemical Society, Vol. 162, Issue 1 https://doi.org/10.1149/2.0361501jes	journal	November 2014
LiPO ₂ F ₂ as an Electrolyte Additive in Li[Ni _0.5 Mn _0.3 Co _0.2 ]O ₂ /Graphite Pouch Cells Ma, Lin; Ellis, Leah; Glazier, S. L. Journal of The Electrochemical Society, Vol. 165, Issue 5 https://doi.org/10.1149/2.0381805jes	journal	January 2018
Effect of Ambient Storage on the Degradation of Ni-Rich Positive Electrode Materials (NMC811) for Li-Ion Batteries Jung, Roland; Morasch, Robert; Karayaylali, Pinar Journal of The Electrochemical Society, Vol. 165, Issue 2 https://doi.org/10.1149/2.0401802jes	journal	January 2018
Probing Surface Chemistry Changes Using LiCoO ₂ -only Electrodes in Li-Ion Batteries Gauthier, Magali; Karayaylali, Pinar; Giordano, Livia Journal of The Electrochemical Society, Vol. 165, Issue 7 https://doi.org/10.1149/2.0431807jes	journal	January 2018
The Effect of Some Nitriles as Electrolyte Additives in Li-Ion Batteries Kim, Gu-Yeon; Dahn, J. R. Journal of The Electrochemical Society, Vol. 162, Issue 3 https://doi.org/10.1149/2.0651503jes	journal	December 2014
The Impact of Electrolyte Additives and Upper Cut-off Voltage on the Formation of a Rocksalt Surface Layer in LiNi _0.8 Mn _0.1 Co _0.1 O ₂ Electrodes Li, Jing; Liu, Hanshuo; Xia, Jian Journal of The Electrochemical Society, Vol. 164, Issue 4 https://doi.org/10.1149/2.0651704jes	journal	January 2017
Combinations of LiPO ₂ F ₂ and Other Electrolyte Additives in Li[Ni _0.5 Mn _0.3 Co _0.2 ]O ₂ /Graphite Pouch Cells Ma, Lin; Ellis, Leah; Glazier, S. L. Journal of The Electrochemical Society, Vol. 165, Issue 9 https://doi.org/10.1149/2.0661809jes	journal	January 2018
A New Method for Determining the Concentration of Electrolyte Components in Lithium-Ion Cells, Using Fourier Transform Infrared Spectroscopy and Machine Learning Ellis, L. D.; Buteau, S.; Hames, Samuel G. Journal of The Electrochemical Society, Vol. 165, Issue 2 https://doi.org/10.1149/2.0861802jes	journal	January 2018
Editors' Choice—Growth of Ambient Induced Surface Impurity Species on Layered Positive Electrode Materials and Impact on Electrochemical Performance Faenza, Nicholas V.; Bruce, Lejandro; Lebens-Higgins, Zachary W. Journal of The Electrochemical Society, Vol. 164, Issue 14 https://doi.org/10.1149/2.0921714jes	journal	January 2017
Decomposition of LiPF ₆ in High Energy Lithium-Ion Batteries Studied with Online Electrochemical Mass Spectrometry Guéguen, Aurélie; Streich, Daniel; He, Minglong Journal of The Electrochemical Society, Vol. 163, Issue 6 https://doi.org/10.1149/2.0981606jes	journal	January 2016
Study of the Failure Mechanisms of LiNi _0.8 Mn _0.1 Co _0.1 O ₂ Cathode Material for Lithium Ion Batteries Li, Jing; Downie, Laura E.; Ma, Lin Journal of The Electrochemical Society, Vol. 162, Issue 7 https://doi.org/10.1149/2.1011507jes	journal	January 2015
Improving the High Voltage Cycling of Li[Ni _0.42 Mn _0.42 Co _0.16 ]O ₂ (NMC442)/Graphite Pouch Cells Using Electrolyte Additives Ma, Lin; Xia, Jian; Dahn, J. R. Journal of The Electrochemical Society, Vol. 161, Issue 14 https://doi.org/10.1149/2.1041414jes	journal	January 2014
Electrode/Electrolyte Interface Studies in Lithium Batteries Using NMR Dupre, N.; Cuisinier, M.; Guyomard, D. Interface magazine, Vol. 20, Issue 3 https://doi.org/10.1149/2.f06113if	journal	January 2011

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