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Title: Vacancy Ordering in O 3 -Type Layered Metal Oxide Sodium-Ion Battery Cathodes

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Physical Review Applied
Additional Journal Information:
Journal Name: Physical Review Applied Journal Volume: 4 Journal Issue: 6; Journal ID: ISSN 2331-7019
American Physical Society
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United States

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Toumar, Alexandra J., Ong, Shyue Ping, Richards, William Davidson, Dacek, Stephen, and Ceder, Gerbrand. Vacancy Ordering in O 3 -Type Layered Metal Oxide Sodium-Ion Battery Cathodes. United States: N. p., 2015. Web. doi:10.1103/PhysRevApplied.4.064002.
Toumar, Alexandra J., Ong, Shyue Ping, Richards, William Davidson, Dacek, Stephen, & Ceder, Gerbrand. Vacancy Ordering in O 3 -Type Layered Metal Oxide Sodium-Ion Battery Cathodes. United States.
Toumar, Alexandra J., Ong, Shyue Ping, Richards, William Davidson, Dacek, Stephen, and Ceder, Gerbrand. Fri . "Vacancy Ordering in O 3 -Type Layered Metal Oxide Sodium-Ion Battery Cathodes". United States.
title = {Vacancy Ordering in O 3 -Type Layered Metal Oxide Sodium-Ion Battery Cathodes},
author = {Toumar, Alexandra J. and Ong, Shyue Ping and Richards, William Davidson and Dacek, Stephen and Ceder, Gerbrand},
abstractNote = {},
doi = {10.1103/PhysRevApplied.4.064002},
journal = {Physical Review Applied},
number = 6,
volume = 4,
place = {United States},
year = {2015},
month = {12}

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Works referenced in this record:

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

Electrochemical Na-Deintercalation from NaVO2
journal, January 2011

  • Didier, C.; Guignard, M.; Denage, C.
  • Electrochemical and Solid-State Letters, Vol. 14, Issue 5
  • DOI: 10.1149/1.3555102

Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard-Carbon Electrodes and Application to Na-Ion Batteries
journal, August 2011

  • Komaba, Shinichi; Murata, Wataru; Ishikawa, Toru
  • Advanced Functional Materials, Vol. 21, Issue 20
  • DOI: 10.1002/adfm.201100854

Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Case of Li x FePO 4
journal, October 2006

Projector augmented-wave method
journal, December 1994

Sodium deintercalation from sodium iron oxide
journal, June 1994

NaTiO 2 : a layered anode material for sodium-ion batteries
journal, January 2015

  • Wu, Di; Li, Xin; Xu, Bo
  • Energy & Environmental Science, Vol. 8, Issue 1
  • DOI: 10.1039/C4EE03045A

Probing Lithium and Vacancy Ordering in O3 Layered Li[sub x]CoO[sub 2] (x≈0.5)
journal, January 2003

  • Shao-Horn, Y.; Levasseur, S.; Weill, F.
  • Journal of The Electrochemical Society, Vol. 150, Issue 3
  • DOI: 10.1149/1.1553787

NaxVO2 as possible electrode for Na-ion batteries
journal, September 2011

Electrochemical intercalation of sodium in NaxCoO2 bronzes
journal, August 1981

P2-Na0.6[Cr0.6Ti0.4]O2 cation-disordered electrode for high-rate symmetric rechargeable sodium-ion batteries
journal, April 2015

  • Wang, Yuesheng; Xiao, Ruijuan; Hu, Yong-Sheng
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7954

Structural evolution and electrochemistry of monoclinic NaNiO2 upon the first cycling process
journal, July 2014

Crystal Structures and Electrode Performance of Alpha-NaFeO2 for Rechargeable Sodium Batteries
journal, January 2012

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
journal, January 2011

  • Ong, Shyue Ping; Chevrier, Vincent L.; Hautier, Geoffroy
  • Energy & Environmental Science, Vol. 4, Issue 9
  • DOI: 10.1039/c1ee01782a

Ground State Structure of Triangular Lattice Gas Model with up to 3rd Neighbor Interactions
journal, March 1978

  • Kaburagi, Makoto; Kanamori, Junjiro
  • Journal of the Physical Society of Japan, Vol. 44, Issue 3
  • DOI: 10.1143/JPSJ.44.718

In Situ X-Ray Diffraction Study of P2-Na[sub 2/3][Ni[sub 1/3]Mn[sub 2/3]]O[sub 2]
journal, January 2001

  • Lu, Zhonghua; Dahn, J. R.
  • Journal of The Electrochemical Society, Vol. 148, Issue 11
  • DOI: 10.1149/1.1407247

Direct visualization of the Jahn–Teller effect coupled to Na ordering in Na5/8MnO2
journal, May 2014

  • Li, Xin; Ma, Xiaohua; Su, Dong
  • Nature Materials, Vol. 13, Issue 6
  • DOI: 10.1038/nmat3964

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

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

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

Coupled Ion/Electron Hopping in Li x NiO 2 :  A 7 Li NMR Study
journal, February 2006

  • Chazel, C.; Ménétrier, M.; Croguennec, L.
  • Inorganic Chemistry, Vol. 45, Issue 3
  • DOI: 10.1021/ic051593n

A study of the Na x TiO2 system by electrochemical deintercalation
journal, January 1983

  • Maazaz, A.; Delmas, C.; Hagenmuller, P.
  • Journal of Inclusion Phenomena, Vol. 1, Issue 1
  • DOI: 10.1007/BF00658014

O3-type Na(Mn0.25Fe0.25Co0.25Ni0.25)O2: A quaternary layered cathode compound for rechargeable Na ion batteries
journal, December 2014

Electrochemical and In Situ X‐Ray Diffraction Studies of Lithium Intercalation in LixCoO2
journal, January 1992

  • Reimers, Jan N.; Dahn, J. R.
  • Journal of The Electrochemical Society, Vol. 139, Issue 8, p. 2091-2097
  • DOI: 10.1149/1.2221184

Electrochemical intercalation activity of layered NaCrO2 vs. LiCrO2
journal, March 2010

Electrochemically Reversible Sodium Intercalation of Layered NaNi0.5Mn0.5O2 and NaCrO2
conference, January 2009

  • Komaba, Shinichi; Nakayama, Tetsuri; Ogata, Atsushi
  • 214th ECS Meeting, ECS Transactions
  • DOI: 10.1149/1.3112727

Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries
journal, May 2012

  • Kim, Sung-Wook; Seo, Dong-Hwa; Ma, Xiaohua
  • Advanced Energy Materials, Vol. 2, Issue 7, p. 710-721
  • DOI: 10.1002/aenm.201200026

Electrochemical Properties of Monoclinic NaNiO 2
journal, November 2012

  • Vassilaras, Plousia; Ma, Xiaohua; Li, Xin
  • Journal of The Electrochemical Society, Vol. 160, Issue 2
  • DOI: 10.1149/2.023302jes

New Insight into Structural Evolution in Layered NaCrO 2 during Electrochemical Sodium Extraction
journal, December 2014

  • Kubota, Kei; Ikeuchi, Issei; Nakayama, Tetsuri
  • The Journal of Physical Chemistry C, Vol. 119, Issue 1
  • DOI: 10.1021/jp5105888

Research Development on Sodium-Ion Batteries
journal, October 2014

  • Yabuuchi, Naoaki; Kubota, Kei; Dahbi, Mouad
  • Chemical Reviews, Vol. 114, Issue 23
  • DOI: 10.1021/cr500192f

Phase diagrams of lithium transition metal oxides: investigations from first principles
journal, September 1999

Electrochemical aspects of the deintercalation of layered AMO2 compounds
journal, January 1985

Ground-state phase diagram of Na x CoO 2 : correlation of Na ordering with CoO 2 stacking sequences
journal, December 2008

P2-NaxVO2 system as electrodes for batteries and electron-correlated materials
journal, November 2012

  • Guignard, Marie; Didier, Christophe; Darriet, Jacques
  • Nature Materials, Vol. 12, Issue 1
  • DOI: 10.1038/nmat3478

Electrochemical Properties of Monoclinic NaMnO2
journal, January 2011

  • Ma, Xiaohua; Chen, Hailong; Ceder, Gerbrand
  • Journal of The Electrochemical Society, Vol. 158, Issue 12
  • DOI: 10.1149/2.035112jes

First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in Li x CoO 2
journal, July 1998

O′3–Na x VO 2 System: A Superstructure for Na 1/2 VO 2
journal, September 2012

  • Didier, Christophe; Guignard, Marie; Darriet, Jacques
  • Inorganic Chemistry, Vol. 51, Issue 20
  • DOI: 10.1021/ic301505e

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

\(\sqrt{3}\times\sqrt{3}\) Structure on the Triangular Lattice
journal, August 1985

  • Saito, Yukio; Tabe, Ganji
  • Journal of the Physical Society of Japan, Vol. 54, Issue 8
  • DOI: 10.1143/JPSJ.54.2955

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

A high-throughput infrastructure for density functional theory calculations
journal, June 2011

Temperature-concentration phase diagram of P 2 -Na x CoO 2 from first-principles calculations
journal, June 2008

Sodium-Ion Batteries
journal, May 2012

  • Slater, Michael D.; Kim, Donghan; Lee, Eungje
  • Advanced Functional Materials, Vol. 23, Issue 8, p. 947-958
  • DOI: 10.1002/adfm.201200691

First-principles calculations on LixNiO2: phase stability and monoclinic distortion
journal, June 2003

Electrochemical intercalation and deintercalation of NaxMnO2 bronzes
journal, May 1985

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Triplet interactions and the c(2×2) overlayer phase diagram
journal, February 1993

  • Ceder, G.; Dreyssé, H.; de Fontaine, D.
  • Physica A: Statistical Mechanics and its Applications, Vol. 193, Issue 1
  • DOI: 10.1016/0378-4371(93)90217-R

Structural classification and properties of the layered oxides
journal, January 1980

Etude par desintercalation electrochimique des systemes NaxCrO2 et NaxNiO2
journal, August 1982