First-charge instabilities of layered-layered lithium-ion-battery materials
Abstract
Dynamical simulation at 1000 K shows the migration of oxygen ions in delithiated Li7/6-xNi1/4Mn7/12O2(withx= 1) from oxygen layers (lower panel, att= 0) to form O–O pairs (upper panel att= 35 ps) thereby lowering the energy of charged cathode material.
- Authors:
-
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1395075
- Grant/Contract Number:
- AC02-06CH11357; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 17; Journal Issue: 37; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 25 ENERGY STORAGE
Citation Formats
Croy, Jason R., Iddir, Hakim, Gallagher, Kevin, Johnson, Christopher S., Benedek, Roy, and Balasubramanian, Mahalingam. First-charge instabilities of layered-layered lithium-ion-battery materials. United States: N. p., 2015.
Web. doi:10.1039/c5cp02943k.
Croy, Jason R., Iddir, Hakim, Gallagher, Kevin, Johnson, Christopher S., Benedek, Roy, & Balasubramanian, Mahalingam. First-charge instabilities of layered-layered lithium-ion-battery materials. United States. https://doi.org/10.1039/c5cp02943k
Croy, Jason R., Iddir, Hakim, Gallagher, Kevin, Johnson, Christopher S., Benedek, Roy, and Balasubramanian, Mahalingam. Thu .
"First-charge instabilities of layered-layered lithium-ion-battery materials". United States. https://doi.org/10.1039/c5cp02943k. https://www.osti.gov/servlets/purl/1395075.
@article{osti_1395075,
title = {First-charge instabilities of layered-layered lithium-ion-battery materials},
author = {Croy, Jason R. and Iddir, Hakim and Gallagher, Kevin and Johnson, Christopher S. and Benedek, Roy and Balasubramanian, Mahalingam},
abstractNote = {Dynamical simulation at 1000 K shows the migration of oxygen ions in delithiated Li7/6-xNi1/4Mn7/12O2(withx= 1) from oxygen layers (lower panel, att= 0) to form O–O pairs (upper panel att= 35 ps) thereby lowering the energy of charged cathode material.},
doi = {10.1039/c5cp02943k},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 37,
volume = 17,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2015},
month = {Thu Sep 03 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 59 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Reversible anionic redox chemistry in high-capacity layered-oxide electrodes
journal, July 2013
- Sathiya, M.; Rousse, G.; Ramesha, K.
- Nature Materials, Vol. 12, Issue 9
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005
- Ravel, B.; Newville, M.
- Journal of Synchrotron Radiation, Vol. 12, Issue 4
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Layered Cathode Materials Li[Ni[sub x]Li[sub (1/3−2x/3)]Mn[sub (2/3−x/3)]]O[sub 2] for Lithium-Ion Batteries
journal, January 2001
- Lu, Zhonghua; MacNeil, D. D.; Dahn, J. R.
- Electrochemical and Solid-State Letters, Vol. 4, Issue 11
Morphology, Structure, and Electrochemistry of Solution-Derived LiMn[sub 0.5−x]Cr[sub 2x]Ni[sub 0.5−x]O[sub 2] for Lithium-Ion Cells
journal, January 2009
- Karan, N. K.; Abraham, D. P.; Balasubramanian, M.
- Journal of The Electrochemical Society, Vol. 156, Issue 7
Demonstrating Oxygen Loss and Associated Structural Reorganization in the Lithium Battery Cathode Li[Ni0.2Li0.2Mn0.6]O2
journal, June 2006
- Armstrong, A. Robert; Holzapfel, Michael; Novák, Petr
- Journal of the American Chemical Society, Vol. 128, Issue 26
ATHENA and ARTEMIS Interactive Graphical Data Analysisusing IFEFFIT
journal, January 2005
- Ravel, B.; Newville, M.
- Physica Scripta
Drastically Improved Performances of Graphite/Li 1.26 Mn 0.52 Fe 0.22 O 2 Cell with Stepwise Pre-Cycling Treatment that Causes Peroxide Forming
journal, January 2012
- Nakahara, K.; Tabuchi, M.; Kuroshima, S.
- Journal of The Electrochemical Society, Vol. 159, Issue 9
Ambivalent Effect of Oxygen Vacancies on Li 2 MnO 3 : A First-Principles Study
journal, January 2011
- Okamoto, Yasuharu
- Journal of The Electrochemical Society, Vol. 159, Issue 2
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Local Structure of Dilute Gallium Ions in LiNi[sub 0.908]Co[sub 0.085]Ga[sub 0.003]O[sub 2] Cathode Material
journal, January 2002
- Balasubramanian, M.; McBreen, J.; Pandya, K.
- Journal of The Electrochemical Society, Vol. 149, Issue 9
Correlation Between Oxygen Vacancy, Microstrain, and Cation Distribution in Lithium-Excess Layered Oxides During the First Electrochemical Cycle
journal, April 2013
- Fell, Christopher R.; Qian, Danna; Carroll, Kyler J.
- Chemistry of Materials, Vol. 25, Issue 9
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Crystallographic and magnetic structure of Li2MnO3
journal, July 1988
- Strobel, Pierre; Lambert-Andron, Bernadette
- Journal of Solid State Chemistry, Vol. 75, Issue 1
NMR, PDF and RMC study of the positive electrode material Li(Ni0.5Mn0.5)O2 synthesized by ion-exchange methods
journal, January 2007
- Bréger, Julien; Kang, Kisuk; Cabana, Jordi
- Journal of Materials Chemistry, Vol. 17, Issue 30
First-Cycle Evolution of Local Structure in Electrochemically Activated Li 2 MnO 3
journal, December 2014
- Croy, Jason R.; Park, Joong Sun; Dogan, Fulya
- Chemistry of Materials, Vol. 26, Issue 24
The significance of the Li2MnO3 component in ‘composite’ xLi2MnO3·(1−x)LiMn0.5Ni0.5O2 electrodes
journal, October 2004
- Johnson, C. S.; Kim, J-S.; Lefief, C.
- Electrochemistry Communications, Vol. 6, Issue 10, p. 1085-1091
Character of Holes in and Their Magnetic Behavior
journal, January 1989
- Kuiper, P.; Kruizinga, G.; Ghijsen, J.
- Physical Review Letters, Vol. 62, Issue 2
Origin of voltage decay in high-capacity layered oxide electrodes
journal, December 2014
- Sathiya, M.; Abakumov, A. M.; Foix, D.
- Nature Materials, Vol. 14, Issue 2
Detailed Studies of a High-Capacity Electrode Material for Rechargeable Batteries, Li 2 MnO 3 −LiCo 1/3 Ni 1/3 Mn 1/3 O 2
journal, March 2011
- Yabuuchi, Naoaki; Yoshii, Kazuhiro; Myung, Seung-Taek
- Journal of the American Chemical Society, Vol. 133, Issue 12
Structural and Chemical Evolution of the Layered Li-Excess Li x MnO 3 as a Function of Li Content from First-Principles Calculations
journal, June 2014
- Lee, Eunseok; Persson, Kristin A.
- Advanced Energy Materials, Vol. 4, Issue 15
First-principles investigation of phase stability in
journal, August 1998
- Van der Ven, A.; Aydinol, M. K.; Ceder, G.
- Physical Review B, Vol. 58, Issue 6
Layered-to-Spinel Phase Transition in Li[sub x]MnO[sub 2]
journal, January 2001
- Reed, J.; Ceder, G.; Van Der Ven, A.
- Electrochemical and Solid-State Letters, Vol. 4, Issue 6
Voltage Fade of Layered Oxides: Its Measurement and Impact on Energy Density
journal, January 2013
- Bettge, Martin; Li, Yan; Gallagher, Kevin
- Journal of The Electrochemical Society, Vol. 160, Issue 11
Quantification of Oxygen Loss from Li[sub 1+x](Ni[sub 1/3]Mn[sub 1/3]Co[sub 1/3])[sub 1−x]O[sub 2] at High Potentials by Differential Electrochemical Mass Spectrometry
journal, January 2009
- La Mantia, Fabio; Rosciano, Fabio; Tran, Nicolas
- Journal of The Electrochemical Society, Vol. 156, Issue 11
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches
journal, February 2015
- Hausbrand, R.; Cherkashinin, G.; Ehrenberg, H.
- Materials Science and Engineering: B, Vol. 192
Ab initio and experimental pre-edge investigations of the Mn -edge XANES in oxide-type materials
journal, April 2005
- Farges, François
- Physical Review B, Vol. 71, Issue 15
Reversible Oxygen Participation to the Redox Processes Revealed for Li 1.20 Mn 0.54 Co 0.13 Ni 0.13 O 2
journal, January 2013
- Koga, Hideyuki; Croguennec, Laurence; Ménétrier, Michel
- Journal of The Electrochemical Society, Vol. 160, Issue 6
Pristine-state structure of lithium-ion-battery cathode material Li 1.2 Mn 0.4 Co 0.4 O 2 derived from NMR bond pathway analysis
journal, January 2015
- Iddir, Hakim; Key, Baris; Dogan, Fulya
- Journal of Materials Chemistry A, Vol. 3, Issue 21
In Situ X-Ray Absorption Study of a Layered Manganese-Chromium Oxide-Based Cathode Material
journal, January 2002
- Balasubramanian, M.; McBreen, J.; Davidson, I. J.
- Journal of The Electrochemical Society, Vol. 149, Issue 2
Investigation of the Charge Compensation Mechanism on the Electrochemically Li-Ion Deintercalated Li 1 - x Co 1/3 Ni 1/3 Mn 1/3 O 2 Electrode System by Combination of Soft and Hard X-ray Absorption Spectroscopy
journal, December 2005
- Yoon, Won-Sub; Balasubramanian, Mahalingam; Chung, Kyung Yoon
- Journal of the American Chemical Society, Vol. 127, Issue 49
First-Principles Analysis of Phase Stability in Layered–Layered Composite Cathodes for Lithium-Ion Batteries
journal, March 2014
- Iddir, Hakim; Benedek, Roy
- Chemistry of Materials, Vol. 26, Issue 7
Understanding the Anomalous Capacity of Li / Li [ NixLi ( 1 / 3 − 2x / 3 ) Mn ( 2 / 3 − x / 3 ) ] O2 Cells Using In Situ X-Ray Diffraction and Electrochemical Studies
journal, January 2002
- Lu, Zhonghua; Dahn, J. R.
- Journal of The Electrochemical Society, Vol. 149, Issue 7, p. A815-A822
Density Functional Investigation on Li 2 MnO 3
journal, October 2012
- Xiao, Ruijuan; Li, Hong; Chen, Liquan
- Chemistry of Materials, Vol. 24, Issue 21
Correlating hysteresis and voltage fade in lithium- and manganese-rich layered transition-metal oxide electrodes
journal, August 2013
- Gallagher, Kevin G.; Croy, Jason R.; Balasubramanian, Mahalingam
- Electrochemistry Communications, Vol. 33
Uncovering the roles of oxygen vacancies in cation migration in lithium excess layered oxides
journal, January 2014
- Qian, Danna; Xu, Bo; Chi, Miaofang
- Phys. Chem. Chem. Phys., Vol. 16, Issue 28
Quantifying Hysteresis and Voltage Fade in xLi 2 MnO 3 ● (1-x)LiMn 0.5 Ni 0.5 O 2 Electrodes as a Function of Li 2 MnO 3 Content
journal, December 2013
- Croy, Jason R.; Gallagher, Kevin G.; Balasubramanian, Mahalingam
- Journal of The Electrochemical Society, Vol. 161, Issue 3
Unraveling the Voltage-Fade Mechanism in High-Energy-Density Lithium-Ion Batteries: Origin of the Tetrahedral Cations for Spinel Conversion
journal, October 2014
- Mohanty, Debasish; Li, Jianlin; Abraham, Daniel P.
- Chemistry of Materials, Vol. 26, Issue 21
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Examining Hysteresis in Composite x Li 2 MnO 3 ·(1– x )LiMO 2 Cathode Structures
journal, March 2013
- Croy, Jason R.; Gallagher, Kevin G.; Balasubramanian, Mahalingam
- The Journal of Physical Chemistry C, Vol. 117, Issue 13
Synthesis and electrochemistry of Li3MnO4: Mn in the +5 oxidation state
journal, October 2007
- Saint, Juliette A.; Doeff, Marca M.; Reed, John
- Journal of Power Sources, Vol. 172, Issue 1
Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries
journal, January 2007
- Thackeray, Michael M.; Kang, Sun-Ho; Johnson, Christopher S.
- Journal of Materials Chemistry, Vol. 17, Issue 30, p. 3112-3125
Countering the Voltage Decay in High Capacity xLi 2 MnO 3 •(1–x)LiMO 2 Electrodes (M=Mn, Ni, Co) for Li + -Ion Batteries
journal, January 2012
- Croy, Jason R.; Kim, Donghan; Balasubramanian, Mahalingam
- Journal of The Electrochemical Society, Vol. 159, Issue 6
Re-entrant Lithium Local Environments and Defect Driven Electrochemistry of Li- and Mn-Rich Li-Ion Battery Cathodes
journal, February 2015
- Dogan, Fulya; Long, Brandon R.; Croy, Jason R.
- Journal of the American Chemical Society, Vol. 137, Issue 6
High resolution x‐ray absorption spectroscopy with absolute energy calibration for the determination of absorption edge energies
journal, March 1996
- Kraft, S.; Stümpel, J.; Becker, P.
- Review of Scientific Instruments, Vol. 67, Issue 3
Charge compensation mechanisms in Li1.16Ni0.15Co0.19Mn0.50O2 positive electrode material for Li-ion batteries analyzed by a combination of hard and soft X-ray absorption near edge structure
journal, January 2013
- Oishi, Masatsugu; Fujimoto, Takahiro; Takanashi, Yu
- Journal of Power Sources, Vol. 222
Doping evolution of Zhang-Rice singlet spectral weight: A comprehensive examination by x-ray absorption spectroscopy
journal, October 2013
- Chen, Y. -J.; Jiang, M. G.; Luo, C. W.
- Physical Review B, Vol. 88, Issue 13
Migration of Mn cations in delithiated lithium manganese oxides
journal, January 2014
- Kan, Yongchun; Hu, Yuan; Lin, Chi-Kai
- Phys. Chem. Chem. Phys., Vol. 16, Issue 38
Correlating cation ordering and voltage fade in a lithium–manganese-rich lithium-ion battery cathode oxide: a joint magnetic susceptibility and TEM study
journal, January 2013
- Mohanty, Debasish; Sefat, Athena S.; Li, Jianlin
- Physical Chemistry Chemical Physics, Vol. 15, Issue 44
Structural, Electrical, and Lithium Ion Dynamics of Li 2 MnO 3 from Density Functional Theory
journal, January 2015
- Chen, Yong-Chang; Huo, Miao; Liu, Yang
- Chinese Physics Letters, Vol. 32, Issue 1
Mechanisms Associated with the “Plateau” Observed at High Voltage for the Overlithiated Li 1.12 (Ni 0.425 Mn 0.425 Co 0.15 ) 0.88 O 2 System
journal, August 2008
- Tran, N.; Croguennec, L.; Ménétrier, M.
- Chemistry of Materials, Vol. 20, Issue 15
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020
- Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng
- Nature Communications, Vol. 11, Issue 1
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Investigation of the Charge Compensation Mechanism on the Electrochemically Li-Ion Deintercalated Li1-xCo1/3Ni1/3Mn1/3O2 Electrode System by Combination of Soft and Hard X-Ray Absorption Spectroscopy.
journal, March 2006
- Yoon, Won-Sub; Balasubramanian, Mahalingam; Chung, Kyung Yoon
- ChemInform, Vol. 37, Issue 13
Doping evolution of Zhang-Rice singlet spectral weight: a comprehensive examination by x-ray absorption spectroscopy
text, January 2013
- Chen, Y. -J.; Jiang, M. G.; Luo, C. W.
- arXiv
Works referencing / citing this record:
Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides
journal, December 2017
- Gent, William E.; Lim, Kipil; Liang, Yufeng
- Nature Communications, Vol. 8, Issue 1
Unified picture of anionic redox in Li/Na-ion batteries
journal, March 2019
- Ben Yahia, Mouna; Vergnet, Jean; Saubanère, Matthieu
- Nature Materials, Vol. 18, Issue 5
Insights into the stable layered structure of a Li-rich cathode material for lithium-ion batteries
journal, January 2017
- An, Juan; Shi, Liyi; Chen, Guorong
- Journal of Materials Chemistry A, Vol. 5, Issue 37
First-Cycle Simulation for Li-Rich Layered Oxide Cathode Material x Li 2 MnO 3 ⋅ (1- x )Li M O 2 ( x = 0.4)
journal, January 2018
- Benedek, Roy
- Journal of The Electrochemical Society, Vol. 165, Issue 11
Structural evolution at the oxidative and reductive limits in the first electrochemical cycle of Li1.2Ni0.13Mn0.54Co0.13O2
journal, March 2020
- Yin, Wei; Grimaud, Alexis; Rousse, Gwenaelle
- Nature Communications, Vol. 11, Issue 1