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Title: Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P 2 Oxides


Not provided.

; ; ; ;
Publication Date:
Research Org.:
Univ. of California, San Diego, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 7; Journal Issue: 6; Journal ID: ISSN 2331-7019
American Physical Society (APS)
Country of Publication:
United States

Citation Formats

Zheng, Chen, Radhakrishnan, Balachandran, Chu, Iek-Heng, Wang, Zhenbin, and Ong, Shyue Ping. Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P2 Oxides. United States: N. p., 2017. Web. doi:10.1103/physrevapplied.7.064003.
Zheng, Chen, Radhakrishnan, Balachandran, Chu, Iek-Heng, Wang, Zhenbin, & Ong, Shyue Ping. Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P2 Oxides. United States. doi:10.1103/physrevapplied.7.064003.
Zheng, Chen, Radhakrishnan, Balachandran, Chu, Iek-Heng, Wang, Zhenbin, and Ong, Shyue Ping. Thu . "Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P2 Oxides". United States. doi:10.1103/physrevapplied.7.064003.
title = {Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P2 Oxides},
author = {Zheng, Chen and Radhakrishnan, Balachandran and Chu, Iek-Heng and Wang, Zhenbin and Ong, Shyue Ping},
abstractNote = {Not provided.},
doi = {10.1103/physrevapplied.7.064003},
journal = {Physical Review Applied},
issn = {2331-7019},
number = 6,
volume = 7,
place = {United States},
year = {2017},
month = {6}

Works referenced in this record:

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

A new electrode material for rechargeable sodium batteries: P2-type Na 2/3 [Mg 0.28 Mn 0.72 ]O 2 with anomalously high reversible capacity
journal, January 2014

  • Yabuuchi, Naoaki; Hara, Ryo; Kubota, Kei
  • J. Mater. Chem. A, Vol. 2, Issue 40
  • DOI: 10.1039/C4TA04351K

P2-type Nax[Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries
journal, April 2012

  • Yabuuchi, Naoaki; Kajiyama, Masataka; Iwatate, Junichi
  • Nature Materials, Vol. 11, Issue 6
  • DOI: 10.1038/nmat3309

Structural Response of P2-Type Na x MnO 2 against Na + Intercalation
journal, August 2013

  • Shimono, Takahiro; Tanabe, Daiki; Kobayashi, Wataru
  • Journal of the Physical Society of Japan, Vol. 82, Issue 8
  • DOI: 10.7566/JPSJ.82.083601

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

Review—Practical Issues and Future Perspective for Na-Ion Batteries
journal, January 2015

  • Kubota, Kei; Komaba, Shinichi
  • Journal of The Electrochemical Society, Vol. 162, Issue 14
  • DOI: 10.1149/2.0151514jes

High sodium ion conductivity of glass–ceramic electrolytes with cubic Na3PS4
journal, July 2014

Role of Na + Interstitials and Dopants in Enhancing the Na + Conductivity of the Cubic Na 3 PS 4 Superionic Conductor
journal, December 2015

Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor
journal, September 2016

  • Chu, Iek-Heng; Kompella, Christopher S.; Nguyen, Han
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep33733

A rechargeable sodium-ion battery using a nanostructured Sb–C anode and P2-type layered Na 0.6 Ni 0.22 Fe 0.11 Mn 0.66 O 2 cathode
journal, January 2015

  • Hasa, Ivana; Passerini, Stefano; Hassoun, Jusef
  • RSC Advances, Vol. 5, Issue 60
  • DOI: 10.1039/C5RA06336A

Electrochemical and thermal properties of P2-type Na2/3Fe1/3Mn2/3O2 for Na-ion batteries
journal, October 2014

Electrode Properties of P2–Na 2/3 Mn y Co 1– y O 2 as Cathode Materials for Sodium-Ion Batteries
journal, July 2013

  • Wang, Xianfen; Tamaru, Mao; Okubo, Masashi
  • The Journal of Physical Chemistry C, Vol. 117, Issue 30
  • DOI: 10.1021/jp406433z

Synthesis and Electrode Performance of O3-Type NaFeO 2 -NaNi 1/2 Mn 1/2 O 2 Solid Solution for Rechargeable Sodium Batteries
journal, January 2013

  • Yabuuchi, Naoaki; Yano, Masaya; Yoshida, Hiroaki
  • Journal of The Electrochemical Society, Vol. 160, Issue 5
  • DOI: 10.1149/2.018305jes

Structure and Electrochemistry of Na x Fe x Mn 1-x O 2 (1.0 ≤ x ≤ 0.5) for Na-Ion Battery Positive Electrodes
journal, December 2012

  • Thorne, J. S.; Dunlap, R. A.; Obrovac, M. N.
  • Journal of The Electrochemical Society, Vol. 160, Issue 2
  • DOI: 10.1149/2.058302jes

Direct imaging of layered O3- and P2-Na x Fe 1/2 Mn 1/2 O 2 structures at the atomic scale
journal, January 2014

  • Lu, Xia; Wang, Yuesheng; Liu, Pin
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 40
  • DOI: 10.1039/C4CP02957G

Structure of the high voltage phase of layered P2-Na 2/3−z [Mn 1/2 Fe 1/2 ]O 2 and the positive effect of Ni substitution on its stability
journal, January 2015

  • Talaie, Elahe; Duffort, Victor; Smith, Hillary L.
  • Energy & Environmental Science, Vol. 8, Issue 8
  • DOI: 10.1039/C5EE01365H

Designing an advanced P2-Na 0.67 Mn 0.65 Ni 0.2 Co 0.15 O 2 layered cathode material for Na-ion batteries
journal, January 2015

  • Li, Zheng-Yao; Gao, Rui; Sun, Limei
  • Journal of Materials Chemistry A, Vol. 3, Issue 31
  • DOI: 10.1039/C5TA02450A

O3–Na x Mn 1/3 Fe 2/3 O 2 as a positive electrode material for Na-ion batteries: structural evolutions and redox mechanisms upon Na + (de)intercalation
journal, January 2015

  • Mortemard de Boisse, B.; Cheng, J. -H.; Carlier, D.
  • Journal of Materials Chemistry A, Vol. 3, Issue 20
  • DOI: 10.1039/C4TA06688J

P2-type Na 0.66 Ni 0.33–x Zn x Mn 0.67 O 2 as new high-voltage cathode materials for sodium-ion batteries
journal, May 2015

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

Synthesis and characterization of high-temperature hexagonal P2-Na0.6 MnO2 and its electrochemical behaviour as cathode in sodium cells
journal, February 2002

  • Caballero, A.; Hernán, L.; Morales, J.
  • Journal of Materials Chemistry, Vol. 12, Issue 4
  • DOI: 10.1039/b108830k

Electrochemical investigation of the P2–NaxCoO2 phase diagram
journal, December 2010

  • Berthelot, R.; Carlier, D.; Delmas, C.
  • Nature Materials, Vol. 10, Issue 1
  • DOI: 10.1038/nmat2920

Low temperature phase transitions and crystal structure of Na 0.5 CoO 2
journal, August 2004

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

Ab initio study of sodium ordering in Na 0.75 Co O 2 and its relation to Co 3 + Co 4 + charge ordering
journal, November 2005

Theory of sodium ordering in Na x Co O 2
journal, April 2005

Sodium-ion diffusion and ordering in single-crystal P 2 -Na x CoO 2
journal, August 2008

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

Investigation of P2-Na 2/3 Mn 1/3 Fe 1/3 Co 1/3 O 2 for Na-Ion Battery Positive Electrodes
journal, January 2014

  • Thorne, J. S.; Dunlap, R. A.; Obrovac, M. N.
  • Journal of The Electrochemical Society, Vol. 161, Issue 14
  • DOI: 10.1149/2.0981414jes

Enabling Sodium Batteries Using Lithium-Substituted Sodium Layered Transition Metal Oxide Cathodes
journal, February 2011

  • Kim, Donghan; Kang, Sun-Ho; Slater, Michael
  • Advanced Energy Materials, Vol. 1, Issue 3, p. 333-336
  • DOI: 10.1002/aenm.201000061

High-Performance P2-Type Na 2/3 (Mn 1/2 Fe 1/4 Co 1/4 )O 2 Cathode Material with Superior Rate Capability for Na-Ion Batteries
journal, September 2015

The P2-Na2/3Co2/3Mn1/3O2 phase: structure, physical properties and electrochemical behavior as positive electrode in sodium battery
journal, January 2011

  • Carlier, D.; Cheng, J. H.; Berthelot, R.
  • Dalton Transactions, Vol. 40, Issue 36
  • DOI: 10.1039/c1dt10798d

Review—Manganese-Based P2-Type Transition Metal Oxides as Sodium-Ion Battery Cathode Materials
journal, January 2015

  • Clément, Raphaële J.; Bruce, Peter G.; Grey, Clare P.
  • Journal of The Electrochemical Society, Vol. 162, Issue 14
  • DOI: 10.1149/2.0201514jes

Mechanism of Li intercalation/deintercalation into/from the surface of LiCoO 2
journal, January 2015

  • Moradabadi, Ashkan; Kaghazchi, Payam
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 35
  • DOI: 10.1039/C5CP02246K

Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations
journal, September 2014

  • Mo, Yifei; Ong, Shyue Ping; Ceder, Gerbrand
  • Chemistry of Materials, Vol. 26, Issue 18
  • DOI: 10.1021/cm501563f

A Comparative Study of Layered Transition Metal Oxide Cathodes for Application in Sodium-Ion Battery
journal, February 2015

  • Hasa, Ivana; Buchholz, Daniel; Passerini, Stefano
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 9
  • DOI: 10.1021/am5080437

Structure and ionic conductivity of the solid electrolyte interphase layer on tin anodes in Na-ion batteries
journal, February 2017

Algorithm for generating derivative structures
journal, June 2008

Vacancy Ordering in O 3 -Type Layered Metal Oxide Sodium-Ion Battery Cathodes
journal, December 2015

Superlattice Ordering of Mn, Ni, and Co in Layered Alkali Transition Metal Oxides with P2, P3, and O3 Structures
journal, December 2000

  • Lu, Zhonghua; Donaberger, R. A.; Dahn, J. R.
  • Chemistry of Materials, Vol. 12, Issue 12, p. 3583-3590
  • DOI: 10.1021/cm000359m

FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications
journal, May 2015

  • Jain, Anubhav; Ong, Shyue Ping; Chen, Wei
  • Concurrency and Computation: Practice and Experience, Vol. 27, Issue 17
  • DOI: 10.1002/cpe.3505

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

Projector augmented-wave method
journal, December 1994

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

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

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

Formation enthalpies by mixing GGA and GGA + U calculations
journal, July 2011

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Li−Fe−P−O 2 Phase Diagram from First Principles Calculations
journal, February 2008

  • Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo
  • Chemistry of Materials, Vol. 20, Issue 5
  • DOI: 10.1021/cm702327g

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

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013

Sodium ion ordering in Na x CoO 2 : Electron diffraction study
journal, July 2004

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

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

Jahn–Teller distortion and electronic structure of LiMn2O4
journal, April 2009

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

Electrochemical intercalation and deintercalation of NaxMnO2 bronzes
journal, May 1985

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

Lithium Diffusion in Layered Li[sub x]CoO[sub 2]
journal, January 1999

  • Van der Ven, A.
  • Electrochemical and Solid-State Letters, Vol. 3, Issue 7
  • DOI: 10.1149/1.1391130

Exact Critical Percolation Probabilities for Site and Bond Problems in Two Dimensions
journal, August 1964

  • Sykes, M. F.; Essam, J. W.
  • Journal of Mathematical Physics, Vol. 5, Issue 8
  • DOI: 10.1063/1.1704215

Synthesis and characterization of a new layered cathode material for sodium ion batteries
journal, November 2014

Synthesis and electrochemical behaviors of layered Na0.67[Mn0.65Co0.2Ni0.15]O2 microflakes as a stable cathode material for sodium-ion batteries
journal, January 2013

  • Yuan, Dingding; He, Wei; Pei, Feng
  • Journal of Materials Chemistry A, Vol. 1, Issue 12
  • DOI: 10.1039/c3ta01430d

P2-type layered Na0.45Ni0.22Co0.11Mn0.66O2 as intercalation host material for lithium and sodium batteries
journal, November 2013

New P2 - Na 0.70 Mn 0.60 Ni 0.30 Co 0.10 O 2 Layered Oxide as Electrode Material for Na-Ion Batteries
journal, January 2014

  • Yoshida, Jun; Guerin, Elodie; Arnault, Mélissa
  • Journal of The Electrochemical Society, Vol. 161, Issue 14
  • DOI: 10.1149/2.0121414jes

Fast discharge process of layered cobalt oxides due to high Na+ diffusion
journal, March 2015

  • Shibata, Takayuki; Fukuzumi, Yuya; Kobayashi, Wataru
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep09006

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

First-principles theory of ionic diffusion with nondilute carriers
journal, October 2001