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Title: Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge

Abstract

Interlayer cation migration in layered cathodes, which can lead to irreversible capacity loss, is affected by surrounding transition metals.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Materials Department, University of California, Santa Barbara, USA
  2. Energy Storage Research Group, Department of Materials Science and Engineering, Rutgers University, North Brunswick, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1509509
Grant/Contract Number:  
AC02-05CH11231; SC0012583
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Name: Journal of Materials Chemistry. A Journal Volume: 7 Journal Issue: 19; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Vinckevičiūtė, Julija, Radin, Maxwell D., Faenza, Nicholas V., Amatucci, Glenn G., and Van der Ven, Anton. Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge. United Kingdom: N. p., 2019. Web. doi:10.1039/C9TA03460A.
Vinckevičiūtė, Julija, Radin, Maxwell D., Faenza, Nicholas V., Amatucci, Glenn G., & Van der Ven, Anton. Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge. United Kingdom. doi:10.1039/C9TA03460A.
Vinckevičiūtė, Julija, Radin, Maxwell D., Faenza, Nicholas V., Amatucci, Glenn G., and Van der Ven, Anton. Wed . "Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge". United Kingdom. doi:10.1039/C9TA03460A.
@article{osti_1509509,
title = {Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge},
author = {Vinckevičiūtė, Julija and Radin, Maxwell D. and Faenza, Nicholas V. and Amatucci, Glenn G. and Van der Ven, Anton},
abstractNote = {Interlayer cation migration in layered cathodes, which can lead to irreversible capacity loss, is affected by surrounding transition metals.},
doi = {10.1039/C9TA03460A},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 19,
volume = 7,
place = {United Kingdom},
year = {2019},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1039/C9TA03460A

Citation Metrics:
Cited by: 2 works
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Works referenced in this record:

Review—Recent Advances and Remaining Challenges for Lithium Ion Battery Cathodes: I. Nickel-Rich, LiNi
journal, December 2016

  • Schipper, Florian; Erickson, Evan M.; Erk, Christoph
  • Journal of The Electrochemical Society, Vol. 164, Issue 1
  • DOI: 10.1149/2.0351701jes

Study of Antisite Defects in Hydrothermally Prepared LiFePO 4 by in Situ X-ray Diffraction
journal, May 2011

  • Chen, Jiajun; Graetz, Jason
  • ACS Applied Materials & Interfaces, Vol. 3, Issue 5
  • DOI: 10.1021/am200141a

An investigation of the sodium patterning in NaxCoO2 (0.5⩽x⩽1) by density functional theory methods
journal, March 2008

  • Meng, Ying S.; Hinuma, Yoyo; Ceder, Gerbrand
  • The Journal of Chemical Physics, Vol. 128, Issue 10
  • DOI: 10.1063/1.2839292

Effect of annealing on transport properties of LiFePO4: Towards a defect chemical model
journal, February 2008


Mg Intercalation in Layered and Spinel Host Crystal Structures for Mg Batteries
journal, April 2015


Phase Evolution and Degradation Modes of Rm Li x Ni 1– yz Co y Al z O 2 Electrodes Cycled Near Complete Delithiation
journal, October 2018


The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials
journal, May 2016

  • Seo, Dong-Hwa; Lee, Jinhyuk; Urban, Alexander
  • Nature Chemistry, Vol. 8, Issue 7
  • DOI: 10.1038/nchem.2524

Performance and design considerations for lithium excess layered oxide positive electrode materials for lithium ion batteries
journal, January 2016

  • Hy, Sunny; Liu, Haodong; Zhang, Minghao
  • Energy & Environmental Science, Vol. 9, Issue 6
  • DOI: 10.1039/C5EE03573B

Innovative insertion material of LiAl1/4Ni3/4O2 (R-m) for lithium-ion (shuttlecock) batteries
journal, September 1997


An overview of the Li(Ni,M)O2 systems: syntheses, structures and properties
journal, September 1999


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Synthesis and Electrochemical Characterization of Divalent Cation-Incorporated Lithium Nickel Oxide
journal, January 2000

  • Chang, Chun-Chieh; Kim, Jin Yong; Kumta, Prashant N.
  • Journal of The Electrochemical Society, Vol. 147, Issue 5
  • DOI: 10.1149/1.1393424

First-principles prediction of redox potentials in transition-metal compounds with LDA + U
journal, December 2004


VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


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
  • DOI: 10.1103/PhysRevB.57.1505

Particle Size Dependence of the Ionic Diffusivity
journal, October 2010

  • Malik, Rahul; Burch, Damian; Bazant, Martin
  • Nano Letters, Vol. 10, Issue 10
  • DOI: 10.1021/nl1023595

First-Principles Evidence for Stage Ordering in Li[sub x]CoO[sub 2]
journal, January 1998

  • Van der Ven, Anton
  • Journal of The Electrochemical Society, Vol. 145, Issue 6
  • DOI: 10.1149/1.1838610

Synthesis and Characterization of LiAl[sub 1∕4]Ni[sub 3∕4]O[sub 2] (R3m) for Lithium-Ion (Shuttlecock) Batteries
journal, January 1995

  • Ohzuku, Tsutomu
  • Journal of The Electrochemical Society, Vol. 142, Issue 12
  • DOI: 10.1149/1.2048458

CoO2, The End Member of the LixCoO2 Solid Solution
journal, January 1996

  • Amatucci, G. G.; Tarascon, J. M.; Klein, L. C.
  • Journal of The Electrochemical Society, Vol. 143, Issue 3, p. 1114-1123
  • DOI: 10.1149/1.1836594

First-principles investigation of phase stability in Li x CoO 2
journal, August 1998


Li-ion battery materials: present and future
journal, June 2015


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
  • DOI: 10.1149/1.1368896

Ordering in Lix(Ni0.5Mn0.5)O2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries
journal, October 2004


Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties
journal, January 2014

  • Islam, M. Saiful; Fisher, Craig A. J.
  • Chem. Soc. Rev., Vol. 43, Issue 1
  • DOI: 10.1039/C3CS60199D

Thermodynamics of the Zr-O system from first-principles calculations
journal, September 2013


Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the LiFePO 4 Olivine-Type Battery Material
journal, October 2005

  • Islam, M. Saiful; Driscoll, Daniel J.; Fisher, Craig A. J.
  • Chemistry of Materials, Vol. 17, Issue 20
  • DOI: 10.1021/cm050999v

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures
journal, August 2015


Spectroscopic Signature of Oxidized Oxygen States in Peroxides
journal, October 2018

  • Zhuo, Zengqing; Pemmaraju, Chaitanya Das; Vinson, John
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 21
  • DOI: 10.1021/acs.jpclett.8b02757

Performance of Bellcore's plastic rechargeable Li-ion batteries
journal, July 1996


Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen
journal, March 2016

  • Luo, Kun; Roberts, Matthew R.; Hao, Rong
  • Nature Chemistry, Vol. 8, Issue 7
  • DOI: 10.1038/nchem.2471

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Effect of aluminium doping on cathodic behaviour of LiNi0.7Co0.3O2
journal, February 2001


Electronic Conductivity of LiCoO[sub 2] and Its Enhancement by Magnesium Doping
journal, January 1997

  • Tukamoto, H.
  • Journal of The Electrochemical Society, Vol. 144, Issue 9
  • DOI: 10.1149/1.1837976

Compositional phase stability of strongly correlated electron materials within DFT+ U
journal, January 2017


First-Principles Statistical Mechanics of Multicomponent Crystals
journal, July 2018


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Understanding Li Diffusion in Li-Intercalation Compounds
journal, May 2012

  • Van der Ven, Anton; Bhattacharya, Jishnu; Belak, Anna A.
  • Accounts of Chemical Research, Vol. 46, Issue 5
  • DOI: 10.1021/ar200329r

Lithium Extraction Mechanism in Li-Rich Li 2 MnO 3 Involving Oxygen Hole Formation and Dimerization
journal, September 2016


Doped lithium nickel cobalt mixed oxides for the positive electrode in lithium ion batteries
journal, January 2002

  • Vogler, C.; Löffler, B.; Weirather, W.
  • Ionics, Vol. 8, Issue 1-2
  • DOI: 10.1007/BF02377758

Synthesis and Characterization of New LiNi[sub 1−y]Mg[sub y]O[sub 2] Positive Electrode Materials for Lithium-Ion Batteries
journal, January 2000

  • Pouillerie, C.; Croguennec, L.; Biensan, Ph.
  • Journal of The Electrochemical Society, Vol. 147, Issue 6
  • DOI: 10.1149/1.1393486

Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries
journal, April 2018


Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials
journal, July 2017

  • Radin, Maxwell D.; Hy, Sunny; Sina, Mahsa
  • Advanced Energy Materials, Vol. 7, Issue 20
  • DOI: 10.1002/aenm.201602888

On the behavior of the LixNiO2 system: an electrochemical and structural overview
journal, September 1997


Role of Electronic Structure in the Susceptibility of Metastable Transition-Metal Oxide Structures to Transformation
journal, October 2004

  • Reed, John; Ceder, Gerbrand
  • Chemical Reviews, Vol. 104, Issue 10
  • DOI: 10.1021/cr020733x

Staging Phase Transitions in Li[sub x]CoO[sub 2]
journal, January 2002

  • Chen, Zhaohui; Lu, Zhonghua; Dahn, J. R.
  • Journal of The Electrochemical Society, Vol. 149, Issue 12
  • DOI: 10.1149/1.1519850

Identifying the chemical and structural irreversibility in LiNi 0.8 Co 0.15 Al 0.05 O 2 – a model compound for classical layered intercalation
journal, January 2018

  • Liu, Haodong; Liu, Hao; Seymour, Ieuan D.
  • Journal of Materials Chemistry A, Vol. 6, Issue 9
  • DOI: 10.1039/C7TA10829J

Morphological and Structural Changes of Mg-Substituted Li(Ni,Co,Al)O2 during Overcharge Reaction
journal, January 2011

  • Sasaki, Tsuyoshi; Godbole, Vikram; Takeuchi, Yoji
  • Journal of The Electrochemical Society, Vol. 158, Issue 11
  • DOI: 10.1149/2.025111jes

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
journal, August 2009


Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles
journal, December 2013


Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries
journal, January 2012

  • Thackeray, Michael M.; Wolverton, Christopher; Isaacs, Eric D.
  • Energy & Environmental Science, Vol. 5, Issue 7
  • DOI: 10.1039/c2ee21892e

First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2
journal, April 2011


Electrochemical Activity of Li in the Transition-Metal Sites of O3 Li[Li[sub (1−2x)/3]Mn[sub (2−x)/3]Ni[sub x]]O[sub 2]
journal, January 2004

  • Grey, Clare P.; Yoon, Won-Sub; Reed, John
  • Electrochemical and Solid-State Letters, Vol. 7, Issue 9
  • DOI: 10.1149/1.1783113

LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density
journal, June 1980