skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 2, 2021

Title: Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes

Authors:
 [1];  [1];  [1];  [1];  [2];  [3];  [4]; ORCiD logo [1]
  1. Department of Materials Science and EngineeringUC Berkeley Berkeley CA 94720 USA, Materials Sciences DivisionLawrence Berkeley National Laboratory Berkeley CA 94720 USA
  2. Materials DepartmentUniversity of California Santa Barbara CA 93106 USA
  3. Department of Materials Science and EngineeringUC Berkeley Berkeley CA 94720 USA, Energy Storage and Distributed Resources DivisionLawrence Berkeley National Laboratory Berkeley CA 94720 USA
  4. Department of Chemical EngineeringColumbia University in the City of New York New York NY 10027 USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1596881
Grant/Contract Number:  
DEAC02‐05CH11231; AC02‐05CH11231; DE‐AC02‐05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Advanced Energy Materials
Additional Journal Information:
Journal Name: Advanced Energy Materials; Journal ID: ISSN 1614-6832
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Germany
Language:
English

Citation Formats

Ouyang, Bin, Artrith, Nongnuch, Lun, Zhengyan, Jadidi, Zinab, Kitchaev, Daniil A., Ji, Huiwen, Urban, Alexander, and Ceder, Gerbrand. Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes. Germany: N. p., 2020. Web. doi:10.1002/aenm.201903240.
Ouyang, Bin, Artrith, Nongnuch, Lun, Zhengyan, Jadidi, Zinab, Kitchaev, Daniil A., Ji, Huiwen, Urban, Alexander, & Ceder, Gerbrand. Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes. Germany. doi:10.1002/aenm.201903240.
Ouyang, Bin, Artrith, Nongnuch, Lun, Zhengyan, Jadidi, Zinab, Kitchaev, Daniil A., Ji, Huiwen, Urban, Alexander, and Ceder, Gerbrand. Mon . "Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes". Germany. doi:10.1002/aenm.201903240.
@article{osti_1596881,
title = {Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes},
author = {Ouyang, Bin and Artrith, Nongnuch and Lun, Zhengyan and Jadidi, Zinab and Kitchaev, Daniil A. and Ji, Huiwen and Urban, Alexander and Ceder, Gerbrand},
abstractNote = {},
doi = {10.1002/aenm.201903240},
journal = {Advanced Energy Materials},
number = ,
volume = ,
place = {Germany},
year = {2020},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 2, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

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
  • DOI: 10.1103/PhysRevLett.77.3865

Cluster expansions of alloy energetics in ternary intermetallics
journal, April 1994


Compressive sensing as a paradigm for building physics models
journal, January 2013


Computational Investigation and Experimental Realization of Disordered High-Capacity Li-Ion Cathodes Based on Ni Redox
journal, March 2019


Mitigating oxygen loss to improve the cycling performance of high capacity cation-disordered cathode materials
journal, October 2017


Short-range ordering in a battery electrode, the ‘cation-disordered’ rocksalt Li 1.25 Nb 0.25 Mn 0.5 O 2
journal, January 2019

  • Jones, Michael A.; Reeves, Philip J.; Seymour, Ieuan D.
  • Chemical Communications, Vol. 55, Issue 61
  • DOI: 10.1039/C9CC04250D

Review—Li-Rich Layered Oxide Cathodes for Next-Generation Li-Ion Batteries: Chances and Challenges
journal, January 2015

  • Rozier, Patrick; Tarascon, Jean Marie
  • Journal of The Electrochemical Society, Vol. 162, Issue 14
  • DOI: 10.1149/2.0111514jes

Short-Range Order and Unusual Modes of Nickel Redox in a Fluorine-Substituted Disordered Rocksalt Oxide Lithium-Ion Cathode
journal, September 2018


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


Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials
journal, April 2018


High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory
journal, June 2019

  • Horton, Matthew Kristofer; Montoya, Joseph Harold; Liu, Miao
  • npj Computational Materials, Vol. 5, Issue 1
  • DOI: 10.1038/s41524-019-0199-7

Lithium-Excess Cation-Disordered Rocksalt-Type Oxide with Nanoscale Phase Segregation: Li 1.25 Nb 0.25 V 0.5 O 2
journal, July 2017


Vulnerable Links in the Lithium-Ion Battery Supply Chain
journal, October 2017


First-Principles Investigation of Phase Stability in the O2-LiCoO 2 System
journal, July 2003

  • Carlier, D.; Van der Ven, A.; Delmas, C.
  • Chemistry of Materials, Vol. 15, Issue 13
  • DOI: 10.1021/cm030002t

Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries
journal, February 2006

  • Kang, Kisuk; Shirley Meng, Ying; Breger, Julien
  • Science, Vol. 311, Issue 5763, p. 977-980
  • DOI: 10.1126/science.1122152

Fluorination of Lithium-Excess Transition Metal Oxide Cathode Materials
journal, October 2017

  • Richards, William D.; Dacek, Stephen T.; Kitchaev, Daniil A.
  • Advanced Energy Materials, Vol. 8, Issue 5
  • DOI: 10.1002/aenm.201701533

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


Improved Cycling Performance of Li-Excess Cation-Disordered Cathode Materials upon Fluorine Substitution
journal, November 2018

  • Lun, Zhengyan; Ouyang, Bin; Kitchaev, Daniil A.
  • Advanced Energy Materials, Vol. 9, Issue 2
  • DOI: 10.1002/aenm.201802959

Design Principles for High-Capacity Mn-Based Cation-Disordered Rocksalt Cathodes
journal, January 2020


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

Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries
journal, January 2014


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

Generalized cluster description of multicomponent systems
journal, November 1984

  • Sanchez, J. M.; Ducastelle, F.; Gratias, D.
  • Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2
  • DOI: 10.1016/0378-4371(84)90096-7

Factors that affect Li mobility in layered lithium transition metal oxides
journal, September 2006


First-principles calculations of lithium ordering and phase stability on Li x NiO 2
journal, August 2002


Design principles for high transition metal capacity in disordered rocksalt Li-ion cathodes
journal, January 2018

  • Kitchaev, Daniil A.; Lun, Zhengyan; Richards, William D.
  • Energy & Environmental Science, Vol. 11, Issue 8
  • DOI: 10.1039/C8EE00816G

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes
journal, May 2014

  • Urban, Alexander; Lee, Jinhyuk; Ceder, Gerbrand
  • Advanced Energy Materials, Vol. 4, Issue 13
  • DOI: 10.1002/aenm.201400478

Understanding Performance Degradation in Cation‐Disordered Rock‐Salt Oxide Cathodes
journal, July 2019

  • Chen, Dongchang; Kan, Wang Hay; Chen, Guoying
  • Advanced Energy Materials, Vol. 9, Issue 31
  • DOI: 10.1002/aenm.201901255

Lithium-Ion Battery Supply Chain Considerations: Analysis of Potential Bottlenecks in Critical Metals
journal, October 2017


A New Type of Li‐Rich Rock‐Salt Oxide Li 2 Ni 1/3 Ru 2/3 O 3 with Reversible Anionic Redox Chemistry
journal, January 2019


Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


The effect of lattice vibrations on substitutional alloy thermodynamics
journal, January 2002


Equation of State Calculations by Fast Computing Machines
journal, June 1953

  • Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N.
  • The Journal of Chemical Physics, Vol. 21, Issue 6
  • DOI: 10.1063/1.1699114

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

Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries
journal, February 2019


Model for Configurational Thermodynamics in Ionic Systems
journal, March 1995


Contribution of the vibrational free energy to phase stability in substitutional alloys: Methods and trends
journal, April 1996


Monte Carlo sampling methods using Markov chains and their applications
journal, April 1970