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Title: Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems

Abstract

The emergence of oxidized oxygen RIXS features at high voltages for Ni-rich layered oxide cathodes.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [6];  [7];  [2];  [2];  [8];  [9];  [10]; ORCiD logo [6]; ORCiD logo [11];  [3];  [2]; ORCiD logo [12]; ORCiD logo [1]
  1. Department of Physics; Applied Physics, and Astronomy; Binghamton University; New York 13902; USA
  2. Energy Storage Research Group; Department of Materials Science and Engineering; Rutgers University; North Brunswick; New Jersey 08902
  3. Materials Department; University of California Santa Barbara; Santa Barbara; USA
  4. Department of Chemistry; Binghamton University; New York 13902; USA
  5. Materials Science & Engineering; Binghamton University; Binghamton; USA; Advanced Light Source
  6. Department of Chemistry; University of Cambridge; Cambridge; UK
  7. Materials Science & Engineering; Binghamton University; Binghamton; USA
  8. Department of Chemistry; Stony Brook University; Stony Brook; USA
  9. Diamond Light Source Ltd.; Diamond House; Harwell Science and Innovation Campus; Didcot; UK
  10. X-ray Science Division; Advanced Photon Source; Argonne National Laboratory; Argonne; USA
  11. Department of Chemistry; University of Southern California; Los Angeles; USA
  12. Advanced Light Source; Lawrence Berkeley National Laboratory; Berkeley; USA
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Binghamton Univ., NY (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1544447
Alternate Identifier(s):
OSTI ID: 1594938; OSTI ID: 1597008; OSTI ID: 1630298
Grant/Contract Number:  
SC0012583; AC02-05CH11231; AC02-06CH11357
Resource Type:
Published Article
Journal Name:
Materials Horizons
Additional Journal Information:
Journal Name: Materials Horizons Journal Volume: 6 Journal Issue: 10; Journal ID: ISSN 2051-6347
Publisher:
Royal Society of Chemistry
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Lebens-Higgins, Zachary W., Faenza, Nicholas V., Radin, Maxwell D., Liu, Hao, Sallis, Shawn, Rana, Jatinkumar, Vinckeviciute, Julija, Reeves, Philip J., Zuba, Mateusz J., Badway, Fadwa, Pereira, Nathalie, Chapman, Karena W., Lee, Tien-Lin, Wu, Tianpin, Grey, Clare P., Melot, Brent C., Van Der Ven, Anton, Amatucci, Glenn G., Yang, Wanli, and Piper, Louis F. J. Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems. United Kingdom: N. p., 2019. Web. doi:10.1039/C9MH00765B.
Lebens-Higgins, Zachary W., Faenza, Nicholas V., Radin, Maxwell D., Liu, Hao, Sallis, Shawn, Rana, Jatinkumar, Vinckeviciute, Julija, Reeves, Philip J., Zuba, Mateusz J., Badway, Fadwa, Pereira, Nathalie, Chapman, Karena W., Lee, Tien-Lin, Wu, Tianpin, Grey, Clare P., Melot, Brent C., Van Der Ven, Anton, Amatucci, Glenn G., Yang, Wanli, & Piper, Louis F. J. Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems. United Kingdom. https://doi.org/10.1039/C9MH00765B
Lebens-Higgins, Zachary W., Faenza, Nicholas V., Radin, Maxwell D., Liu, Hao, Sallis, Shawn, Rana, Jatinkumar, Vinckeviciute, Julija, Reeves, Philip J., Zuba, Mateusz J., Badway, Fadwa, Pereira, Nathalie, Chapman, Karena W., Lee, Tien-Lin, Wu, Tianpin, Grey, Clare P., Melot, Brent C., Van Der Ven, Anton, Amatucci, Glenn G., Yang, Wanli, and Piper, Louis F. J. Tue . "Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems". United Kingdom. https://doi.org/10.1039/C9MH00765B.
@article{osti_1544447,
title = {Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems},
author = {Lebens-Higgins, Zachary W. and Faenza, Nicholas V. and Radin, Maxwell D. and Liu, Hao and Sallis, Shawn and Rana, Jatinkumar and Vinckeviciute, Julija and Reeves, Philip J. and Zuba, Mateusz J. and Badway, Fadwa and Pereira, Nathalie and Chapman, Karena W. and Lee, Tien-Lin and Wu, Tianpin and Grey, Clare P. and Melot, Brent C. and Van Der Ven, Anton and Amatucci, Glenn G. and Yang, Wanli and Piper, Louis F. J.},
abstractNote = {The emergence of oxidized oxygen RIXS features at high voltages for Ni-rich layered oxide cathodes.},
doi = {10.1039/C9MH00765B},
journal = {Materials Horizons},
number = 10,
volume = 6,
place = {United Kingdom},
year = {Tue Jan 01 00:00:00 EST 2019},
month = {Tue Jan 01 00:00:00 EST 2019}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1039/C9MH00765B

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Cited by: 58 works
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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
  • DOI: 10.1038/nmat3699

Charge-Transfer-Induced Lattice Collapse in Ni-Rich NCM Cathode Materials during Delithiation
journal, October 2017

  • Kondrakov, Aleksandr O.; Geßwein, Holger; Galdina, Kristina
  • The Journal of Physical Chemistry C, Vol. 121, Issue 44
  • DOI: 10.1021/acs.jpcc.7b06598

Molecular Orbital Principles of Oxygen-Redox Battery Electrodes
journal, October 2017

  • Okubo, Masashi; Yamada, Atsuo
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 42
  • DOI: 10.1021/acsami.7b09835

ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005


Challenges for Rechargeable Li Batteries
journal, February 2010

  • Goodenough, John B.; Kim, Youngsik
  • Chemistry of Materials, Vol. 22, Issue 3, p. 587-603
  • DOI: 10.1021/cm901452z

A high-capacity P2 Na2/3Ni1/3Mn2/3O2 cathode material for sodium ion batteries with oxygen activity
journal, August 2018


Projector augmented-wave method
journal, December 1994


Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries
journal, March 2014

  • Lin, Feng; Markus, Isaac M.; Nordlund, Dennis
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4529

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

Metal segregation in hierarchically structured cathode materials for high-energy lithium batteries
journal, January 2016


Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights
journal, October 2015

  • Gauthier, Magali; Carney, Thomas J.; Grimaud, Alexis
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 22
  • DOI: 10.1021/acs.jpclett.5b01727

Decoupling Cationic–Anionic Redox Processes in a Model Li-Rich Cathode via Operando X-ray Absorption Spectroscopy
journal, November 2017


Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries
journal, January 2017

  • Xie, Y.; Saubanère, M.; Doublet, M. -L.
  • Energy & Environmental Science, Vol. 10, Issue 1
  • DOI: 10.1039/C6EE02328B

In Situ X-Ray Absorption Studies of a High-Rate LiNi[sub 0.85]Co[sub 0.15]O[sub 2] Cathode Material
journal, January 2000

  • Balasubramanian, M.; Sun, X.; Yang, X. Q.
  • Journal of The Electrochemical Society, Vol. 147, Issue 8
  • DOI: 10.1149/1.1393624

Role of Oxygen Holes in Li x CoO 2 Revealed by Soft X-Ray Spectroscopy
journal, August 2013


X-ray Photoemission Spectroscopy Study of Cationic and Anionic Redox Processes in High-Capacity Li-Ion Battery Layered-Oxide Electrodes
journal, January 2016

  • Foix, Dominique; Sathiya, Mariyappan; McCalla, Eric
  • The Journal of Physical Chemistry C, Vol. 120, Issue 2
  • DOI: 10.1021/acs.jpcc.5b10475

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

Anion Redox Chemistry in the Cobalt Free 3d Transition Metal Oxide Intercalation Electrode Li[Li 0.2 Ni 0.2 Mn 0.6 ]O 2
journal, August 2016

  • Luo, Kun; Roberts, Matthew R.; Guerrini, Niccoló
  • Journal of the American Chemical Society, Vol. 138, Issue 35
  • DOI: 10.1021/jacs.6b05111

Oxygen redox chemistry without excess alkali-metal ions in Na2/3[Mg0.28Mn0.72]O2
journal, January 2018

  • Maitra, Urmimala; House, Robert A.; Somerville, James W.
  • Nature Chemistry, Vol. 10, Issue 3
  • DOI: 10.1038/nchem.2923

The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries
journal, January 2016

  • Saubanère, M.; McCalla, E.; Tarascon, J. -M.
  • Energy & Environmental Science, Vol. 9, Issue 3
  • DOI: 10.1039/C5EE03048J

In Situ Structural and Electrochemical Study of Ni1−xCoxO2 Metastable Oxides Prepared by Soft Chemistry
journal, October 1999

  • Tarascon, J. M.; Vaughan, G.; Chabre, Y.
  • Journal of Solid State Chemistry, Vol. 147, Issue 1
  • DOI: 10.1006/jssc.1999.8465

7Li MAS NMR study of electrochemically deintercalated LixNi0.30Co0.70O2 phases: evidence of electronic and ionic mobility, and redox processes
journal, January 2001

  • Carlier, Dany; Ménétrier, Michel; Delmas, Claude
  • Journal of Materials Chemistry, Vol. 11, Issue 2
  • DOI: 10.1039/b006179o

A high rate Li-rich layered MNC cathode material for lithium-ion batteries
journal, January 2015

  • Ates, Mehmet Nurullah; Mukerjee, Sanjeev; Abraham, K. M.
  • RSC Advances, Vol. 5, Issue 35
  • DOI: 10.1039/C4RA17235C

Local structural changes in LiMn1.5Ni0.5O4 spinel cathode material for lithium-ion batteries
journal, June 2014


Structure-Induced Reversible Anionic Redox Activity in Na Layered Oxide Cathode
journal, January 2018


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


Ab initiomolecular dynamics for liquid metals
journal, January 1993


High-efficiency in situ resonant inelastic x-ray scattering (iRIXS) endstation at the Advanced Light Source
journal, March 2017

  • Qiao, Ruimin; Li, Qinghao; Zhuo, Zengqing
  • Review of Scientific Instruments, Vol. 88, Issue 3
  • DOI: 10.1063/1.4977592

Investigation of Changes in the Surface Structure of Li x Ni 0.8 Co 0.15 Al 0.05 O 2 Cathode Materials Induced by the Initial Charge
journal, December 2013

  • Hwang, Sooyeon; Chang, Wonyoung; Kim, Seung Min
  • Chemistry of Materials, Vol. 26, Issue 2
  • DOI: 10.1021/cm403332s

Collapse of LiNi 1– xy Co x Mn y O 2 Lattice at Deep Charge Irrespective of Nickel Content in Lithium-Ion Batteries
journal, March 2019

  • Li, Wangda; Asl, Hooman Yaghoobnejad; Xie, Qiang
  • Journal of the American Chemical Society, Vol. 141, Issue 13
  • DOI: 10.1021/jacs.8b13798

High-capacity electrode materials for rechargeable lithium batteries: Li 3 NbO 4 -based system with cation-disordered rocksalt structure
journal, June 2015

  • Yabuuchi, Naoaki; Takeuchi, Mitsue; Nakayama, Masanobu
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 25
  • DOI: 10.1073/pnas.1504901112

Selective observation of the two oxygen atoms at different sites in the carboxyl group (–COOH) of liquid acetic acid
journal, January 2009

  • Tokushima, Takashi; Horikawa, Yuka; Harada, Yoshihisa
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 11
  • DOI: 10.1039/b818812b

ISODISPLACE : a web-based tool for exploring structural distortions
journal, July 2006

  • Campbell, Branton J.; Stokes, Harold T.; Tanner, David E.
  • Journal of Applied Crystallography, Vol. 39, Issue 4
  • DOI: 10.1107/S0021889806014075

Oxygen activity and peroxide formation as charge compensation mechanisms in Li 2 MnO 3
journal, January 2017

  • Marusczyk, Anika; Albina, Jan-Michael; Hammerschmidt, Thomas
  • Journal of Materials Chemistry A, Vol. 5, Issue 29
  • DOI: 10.1039/C7TA04164K

Ultrathin Coatings on Nano-LiCoO2 for Li-Ion Vehicular Applications
journal, February 2011

  • Scott, Isaac D.; Jung, Yoon Seok; Cavanagh, Andrew S.
  • Nano Letters, Vol. 11, Issue 2, p. 414-418
  • DOI: 10.1021/nl1030198

Structural Changes in a Li-Rich 0.5Li 2 MnO 3 * 0.5LiMn 0.4 Ni 0.4 Co 0.2 O 2 Cathode Material for Li-Ion Batteries: A Local Perspective
journal, January 2016

  • Rana, Jatinkumar; Kloepsch, Richard; Li, Jie
  • Journal of The Electrochemical Society, Vol. 163, Issue 6
  • DOI: 10.1149/2.0211606jes

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

Understanding and Controlling Anionic Electrochemical Activity in High-Capacity Oxides for Next Generation Li-Ion Batteries
journal, January 2017


Anionic Redox in Rechargeable Lithium Batteries
journal, June 2017


Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


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

Aluminum-doped lithium nickel cobalt oxide electrodes for high-power lithium-ion batteries
journal, April 2004


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


Structural and Electrochemical Investigation of Na + Insertion into High-Voltage Spinel Electrodes
journal, March 2015


Electrolyte-Induced Surface Transformation and Transition-Metal Dissolution of Fully Delithiated LiNi 0.8 Co 0.15 Al 0.05 O 2
journal, June 2017


Lithium manganese oxyfluoride as a new cathode material exhibiting oxygen redox
journal, January 2018

  • House, Robert A.; Jin, Liyu; Maitra, Urmimala
  • Energy & Environmental Science, Vol. 11, Issue 4
  • DOI: 10.1039/C7EE03195E

Evolution of the Electrode–Electrolyte Interface of LiNi 0.8 Co 0.15 Al 0.05 O 2 Electrodes Due to Electrochemical and Thermal Stress
journal, January 2018


Transition-metal redox evolution in LiNi0.5Mn0.3Co0.2O2 electrodes at high potentials
journal, August 2017


Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure
journal, September 1998


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


Identifying the Distribution of Al 3+ in LiNi 0.8 Co 0.15 Al 0.05 O 2
journal, October 2016


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


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


Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
journal, July 1997


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

Oxygen Contribution on Li-Ion Intercalation−Deintercalation in LiCoO 2 Investigated by O K-Edge and Co L-Edge X-ray Absorption Spectroscopy
journal, March 2002

  • Yoon, Won-Sub; Kim, Kwang-Bum; Kim, Min-Gyu
  • The Journal of Physical Chemistry B, Vol. 106, Issue 10
  • DOI: 10.1021/jp013735e

Understanding the Degradation Mechanisms of LiNi 0.5 Co 0.2 Mn 0.3 O 2 Cathode Material in Lithium Ion Batteries
journal, August 2013

  • Jung, Sung-Kyun; Gwon, Hyeokjo; Hong, Jihyun
  • Advanced Energy Materials, Vol. 4, Issue 1
  • DOI: 10.1002/aenm.201300787

Synthesis and Structure Refinement of LiCoO2Single Crystals
journal, November 1998

  • Akimoto, Junji; Gotoh, Yoshito; Oosawa, Yoshinao
  • Journal of Solid State Chemistry, Vol. 141, Issue 1
  • DOI: 10.1006/jssc.1998.7966

Elucidating anionic oxygen activity in lithium-rich layered oxides
journal, March 2018


Intergranular Cracking as a Major Cause of Long-Term Capacity Fading of Layered Cathodes
journal, May 2017


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

Raman Microscopy of Lithium-Manganese-Rich Transition Metal Oxide Cathodes
journal, November 2014

  • Ruther, Rose E.; Callender, Andrew F.; Zhou, Hui
  • Journal of The Electrochemical Society, Vol. 162, Issue 1
  • DOI: 10.1149/2.0361501jes

High-energy cathode material for long-life and safe lithium batteries
journal, March 2009

  • Sun, Yang-Kook; Myung, Seung-Taek; Park, Byung-Chun
  • Nature Materials, Vol. 8, Issue 4
  • DOI: 10.1038/nmat2418

Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides
journal, December 2017


Origin of stabilization and destabilization in solid-state redox reaction of oxide ions for lithium-ion batteries
journal, December 2016

  • Yabuuchi, Naoaki; Nakayama, Masanobu; Takeuchi, Mitsue
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13814

Nickel-Rich Layered Cathode Materials for Automotive Lithium-Ion Batteries: Achievements and Perspectives
journal, December 2016


Promise and reality of post-lithium-ion batteries with high energy densities
journal, March 2016


Soft X-ray absorption spectroscopy studies on the chemically delithiated commercial LiCoO2 cathode material
journal, December 2007


Reaction Heterogeneity in LiNi 0.8 Co 0.15 Al 0.05 O 2 Induced by Surface Layer
journal, August 2017


Sensitivity and Limitations of Structures from X-ray and Neutron-Based Diffraction Analyses of Transition Metal Oxide Lithium-Battery Electrodes
journal, January 2017

  • Liu, Hao; Liu, Haodong; Lapidus, Saul H.
  • Journal of The Electrochemical Society, Vol. 164, Issue 9
  • DOI: 10.1149/2.0271709jes

A review of Ni-based layered oxides for rechargeable Li-ion batteries
journal, January 2017

  • Xu, Jing; Lin, Feng; Doeff, Marca M.
  • Journal of Materials Chemistry A, Vol. 5, Issue 3
  • DOI: 10.1039/C6TA07991A

Continuous monitoring of the bulk oxidation states in Li x Ni 1 / 3 Mn 1 / 3 Co 1 / 3 O 2 during charging and discharging
journal, November 2016

  • Klinser, G.; Topolovec, S.; Kren, H.
  • Applied Physics Letters, Vol. 109, Issue 21
  • DOI: 10.1063/1.4968547