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

Title: A First-Principles and Experimental Investigation of Nickel Solubility into the P2 Na x CoO 2 Sodium-Ion Cathode

ORCiD logo [1];  [1];  [1]; ORCiD logo [1]
  1. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA, Department of Materials Science and Engineering, University of California, Berkeley CA 94720 USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
AC02-05CH11231; AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Advanced Energy Materials
Additional Journal Information:
Journal Name: Advanced Energy Materials Journal Volume: 8 Journal Issue: 26; Journal ID: ISSN 1614-6832
Wiley Blackwell (John Wiley & Sons)
Country of Publication:

Citation Formats

Bianchini, Matteo, Wang, Jingyang, Clément, Raphaële, and Ceder, Gerbrand. A First-Principles and Experimental Investigation of Nickel Solubility into the P2 Na x CoO 2 Sodium-Ion Cathode. Germany: N. p., 2018. Web. doi:10.1002/aenm.201801446.
Bianchini, Matteo, Wang, Jingyang, Clément, Raphaële, & Ceder, Gerbrand. A First-Principles and Experimental Investigation of Nickel Solubility into the P2 Na x CoO 2 Sodium-Ion Cathode. Germany. doi:10.1002/aenm.201801446.
Bianchini, Matteo, Wang, Jingyang, Clément, Raphaële, and Ceder, Gerbrand. Thu . "A First-Principles and Experimental Investigation of Nickel Solubility into the P2 Na x CoO 2 Sodium-Ion Cathode". Germany. doi:10.1002/aenm.201801446.
title = {A First-Principles and Experimental Investigation of Nickel Solubility into the P2 Na x CoO 2 Sodium-Ion Cathode},
author = {Bianchini, Matteo and Wang, Jingyang and Clément, Raphaële and Ceder, Gerbrand},
abstractNote = {},
doi = {10.1002/aenm.201801446},
journal = {Advanced Energy Materials},
number = 26,
volume = 8,
place = {Germany},
year = {2018},
month = {8}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/aenm.201801446

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Polyanionic Insertion Materials for Sodium-Ion Batteries
journal, April 2018

  • Barpanda, Prabeer; Lander, Laura; Nishimura, Shin-ichi
  • Advanced Energy Materials, Vol. 8, Issue 17
  • DOI: 10.1002/aenm.201703055

High Performance Na 0.5 [Ni 0.23 Fe 0.13 Mn 0.63 ]O 2 Cathode for Sodium-Ion Batteries
journal, June 2014

  • Hasa, Ivana; Buchholz, Daniel; Passerini, Stefano
  • Advanced Energy Materials, Vol. 4, Issue 15
  • DOI: 10.1002/aenm.201400083

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
journal, June 2012

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

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

A High Power–High Energy Na 3 V 2 (PO 4 ) 2 F 3 Sodium Cathode: Investigation of Transport Parameters, Rational Design and Realization
journal, May 2017

A combined first principles and experimental study on Na3V2(PO4)2F3 for rechargeable Na batteries
journal, January 2012

  • Shakoor, R. A.; Seo, Dong-Hwa; Kim, Hyungsub
  • Journal of Materials Chemistry, Vol. 22, Issue 38
  • DOI: 10.1039/c2jm33862a

Stabilite relative des environnements octaedrique et prismatique triangulaire dans les oxydes lamellaires alcalins AxMO2 (x ⩽ 1)
journal, December 1976

Projector augmented-wave method
journal, December 1994

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

Diffusion mechanism in the sodium-ion battery material sodium cobaltate
journal, February 2018

An Ultrastable Anode for Long-Life Room-Temperature Sodium-Ion Batteries
journal, June 2014

  • Yu, Haijun; Ren, Yang; Xiao, Dongdong
  • Angewandte Chemie International Edition, Vol. 53, Issue 34
  • DOI: 10.1002/anie.201404549

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Study on the Reversible Electrode Reaction of Na 1– x Ni 0.5 Mn 0.5 O 2 for a Rechargeable Sodium-Ion Battery
journal, May 2012

  • Komaba, Shinichi; Yabuuchi, Naoaki; Nakayama, Tetsuri
  • Inorganic Chemistry, Vol. 51, Issue 11
  • DOI: 10.1021/ic300357d

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

Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993

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

Challenges in Developing Electrodes, Electrolytes, and Diagnostics Tools to Understand and Advance Sodium-Ion Batteries
journal, February 2018

  • Xu, Gui-Liang; Amine, Rachid; Abouimrane, Ali
  • Advanced Energy Materials, Vol. 8, Issue 14
  • DOI: 10.1002/aenm.201702403

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

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

Kinetics of non-equilibrium lithium incorporation in LiFePO4
journal, July 2011

  • Malik, Rahul; Zhou, Fei; Ceder, G.
  • Nature Materials, Vol. 10, Issue 8
  • DOI: 10.1038/nmat3065

Oxygen Contribution on Li-Ion Intercalation-Deintercalation in LiAl[sub y]Co[sub 1−y]O[sub 2] Investigated by O K-Edge and Co L-Edge X-Ray Absorption Spectroscopy
journal, January 2002

  • Yoon, Won-Sub; Kim, Kwang-Bum; Kim, Min-Gyu
  • Journal of The Electrochemical Society, Vol. 149, Issue 10
  • DOI: 10.1149/1.1503074

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

The electrochemical insertion properties of sodium vanadium fluorophosphate, Na3V2(PO4)2F3
journal, July 2006

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

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

Sur quelques nouvelles phases de formule NaxMnO2 (x ⩽ 1)
journal, February 1971

  • Parant, Jean-Paul; Olazcuaga, Roger; Devalette, Michel
  • Journal of Solid State Chemistry, Vol. 3, Issue 1
  • DOI: 10.1016/0022-4596(71)90001-6

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

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

Synthesis and Stoichiometry of Different Layered Sodium Cobalt Oxides
journal, September 2014

  • Lei, Yuechuan; Li, Xin; Liu, Lei
  • Chemistry of Materials, Vol. 26, Issue 18
  • DOI: 10.1021/cm5021788

A comparison of destabilization mechanisms of the layered NaxMO2 and LixMO2 compounds upon alkali de-intercalation
journal, January 2012

  • Kim, Sangtae; Ma, Xiaohua; Ong, Shyue Ping
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 44
  • DOI: 10.1039/c2cp43377j

Energetics of MnO 2 polymorphs in density functional theory
journal, January 2016

Crystal structure, local sodium environments and ion dynamics in Na0.8Ni0.6Sb0.4O2, a new mixed antimonate
journal, August 2007

An advanced cathode for Na-ion batteries with high rate and excellent structural stability
journal, January 2013

  • Lee, Dae Hoe; Xu, Jing; Meng, Ying Shirley
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 9
  • DOI: 10.1039/c2cp44467d

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

P2-Na x Mn 1/2 Fe 1/2 O 2 Phase Used as Positive Electrode in Na Batteries: Structural Changes Induced by the Electrochemical (De)intercalation Process
journal, September 2014

  • Mortemard de Boisse, Benoit; Carlier, Dany; Guignard, Marie
  • Inorganic Chemistry, Vol. 53, Issue 20
  • DOI: 10.1021/ic5017802

Layered P2-Na2/3Co1/2Ti1/2O2 as a high-performance cathode material for sodium-ion batteries
journal, February 2017

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

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

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

Reversible Oxygen Participation to the Redox Processes Revealed for Li 1.20 Mn 0.54 Co 0.13 Ni 0.13 O 2
journal, January 2013

  • Koga, Hideyuki; Croguennec, Laurence; Ménétrier, Michel
  • Journal of The Electrochemical Society, Vol. 160, Issue 6
  • DOI: 10.1149/2.038306jes

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
journal, April 2012

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

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

A comprehensive review of sodium layered oxides: powerful cathodes for Na-ion batteries
journal, January 2015

  • Han, Man Huon; Gonzalo, Elena; Singh, Gurpreet
  • Energy & Environmental Science, Vol. 8, Issue 1
  • DOI: 10.1039/C4EE03192J

The Emerging Chemistry of Sodium Ion Batteries for Electrochemical Energy Storage
journal, February 2015

  • Kundu, Dipan; Talaie, Elahe; Duffort, Victor
  • Angewandte Chemie International Edition, Vol. 54, Issue 11
  • DOI: 10.1002/anie.201410376

On the NaxNi0.6Co0.4O2System: Physical and Electrochemical Studies
journal, February 1996

  • Saadoune, I.; Maazaz, A.; Ménétrier, M.
  • Journal of Solid State Chemistry, Vol. 122, Issue 1
  • DOI: 10.1006/jssc.1996.0090

Coupling between electronic and structural degrees of freedom in the triangular lattice conductor Na x Co O 2
journal, November 2004

Investigation of the Charge Compensation Mechanism on the Electrochemically Li-Ion Deintercalated Li 1 - x Co 1/3 Ni 1/3 Mn 1/3 O 2 Electrode System by Combination of Soft and Hard X-ray Absorption Spectroscopy
journal, December 2005

  • Yoon, Won-Sub; Balasubramanian, Mahalingam; Chung, Kyung Yoon
  • Journal of the American Chemical Society, Vol. 127, Issue 49
  • DOI: 10.1021/ja0530568

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

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

Different oxygen redox participation for bulk and surface: A possible global explanation for the cycling mechanism of Li1.20Mn0.54Co0.13Ni0.13O2
journal, August 2013

Rate Dependent Performance Related to Crystal Structure Evolution of Na 0.67 Mn 0.8 Mg 0.2 O 2 in a Sodium-Ion Battery
journal, October 2015

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

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

Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P 2 Oxides
journal, June 2017

Polyanion-Type Electrode Materials for Sodium-Ion Batteries
journal, January 2017

Studies on solid solutions based on layered honeycomb-ordered phases P2-Na2M2TeO6 (M=Co, Ni, Zn)
journal, December 2012

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

Carbon coated Na3V2(PO4)3 as novel electrode material for sodium ion batteries
journal, January 2012

Electrochemical properties and structural evolution of O3-type layered sodium mixed transition metal oxides with trivalent nickel
journal, January 2017

  • Vassilaras, Plousia; Kwon, Deok-Hwang; Dacek, Stephen T.
  • Journal of Materials Chemistry A, Vol. 5, Issue 9
  • DOI: 10.1039/C6TA09220A

Structurally stable Mg-doped P2-Na 2/3 Mn 1−y Mg y O 2 sodium-ion battery cathodes with high rate performance: insights from electrochemical, NMR and diffraction studies
journal, January 2016

  • Clément, Raphaële J.; Billaud, Juliette; Robert Armstrong, A.
  • Energy & Environmental Science, Vol. 9, Issue 10
  • DOI: 10.1039/C6EE01750A

Inhomogeneous Electron Gas
journal, November 1964

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

Recent research progress on iron- and manganese-based positive electrode materials for rechargeable sodium batteries
journal, August 2014

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

Exploring Oxygen Activity in the High Energy P2-Type Na 0.78 Ni 0.23 Mn 0.69 O 2 Cathode Material for Na-Ion Batteries
journal, March 2017

  • Ma, Chuze; Alvarado, Judith; Xu, Jing
  • Journal of the American Chemical Society, Vol. 139, Issue 13
  • DOI: 10.1021/jacs.7b00164

Crystal structure and elementary properties of Na x Co O 2 ( x = 0.32 , 0.51, 0.6, 0.75, and 0.92) in the three-layer Na Co O 2 family
journal, May 2006

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

Origins of Bistability and Na Ion Mobility Difference in P2- and O3-Na 2/3 Fe 2/3 Mn 1/3 O 2 Cathode Polymorphs
journal, September 2016

  • Katcho, Nebil A.; Carrasco, Javier; Saurel, Damien
  • Advanced Energy Materials, Vol. 7, Issue 1
  • DOI: 10.1002/aenm.201601477

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

Toward high energy density cathode materials for sodium-ion batteries: investigating the beneficial effect of aluminum doping on the P2-type structure
journal, January 2017

  • Hasa, Ivana; Passerini, Stefano; Hassoun, Jusef
  • Journal of Materials Chemistry A, Vol. 5, Issue 9
  • DOI: 10.1039/C6TA08667E

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

Sodium-Ion Batteries
journal, June 2018

  • Rojo, Teofilo; Hu, Yong-Sheng; Forsyth, Maria
  • Advanced Energy Materials, Vol. 8, Issue 17
  • DOI: 10.1002/aenm.201800880

A profile refinement method for nuclear and magnetic structures
journal, June 1969

Synthesis, Structure, and Electrochemical Properties of the Layered Sodium Insertion Cathode Material: NaNi 1 / 3 Mn 1 / 3 Co 1 / 3 O 2
journal, April 2012

  • Sathiya, M.; Hemalatha, K.; Ramesha, K.
  • Chemistry of Materials, Vol. 24, Issue 10
  • DOI: 10.1021/cm300466b

Is lithium the new gold?
journal, June 2010

Additional Sodium Insertion into Polyanionic Cathodes for Higher-Energy Na-Ion Batteries
journal, May 2017

  • Bianchini, Matteo; Xiao, Penghao; Wang, Yan
  • Advanced Energy Materials, Vol. 7, Issue 18
  • DOI: 10.1002/aenm.201700514

Sur de nouveaux bronzes oxygénés de formule NaχCoO2 (χ1). Le système cobalt-oxygène-sodium
journal, April 1973

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

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

Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals
journal, October 2016