First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry

Kim, Soo; Hegde, Vinay I.; Yao, Zhenpeng; Lu, Zhi; Amsler, Maximilian; He, Jiangang; Hao, Shiqiang; Croy, Jason R.; Lee, Eungje; Thackeray, Michael M.; Wolverton, Chris

doi:10.1021/acsami.8b00394

Title: First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry

Abstract

Embedding a lithiated cobalt oxide spinel (Li₂Co₂O₄, or LiCoO₂) component or a nickel-substituted Li2Co_1-xNixO₂ analogue in structurally integrated cathodes such as xLi₂MnO₃.(1-x)LiM'O₂ (M' = Ni/Co/Mn) has been recently proposed as an approach to advance the performance of lithium-ion batteries. Here, we first revisit the phase stability and electrochemical performance of LiCoO₂ synthesized at different temperatures using density functional theory calculations. Consistent with previous studies, we find that the occurrence of low- and high-temperature structures (i.e., cubic lithiated spinel LT-LiCoO₂; or Li₂Co₂O₄ (Fd$$\overline{3m}$$) vs trigonal-layered HT-LiCoO₂ (R$$\overline{3m}$$), respectively) can be explained by a small difference in the free energy between these 20 30 40 50 60 70 80 26 two compounds. Additionally, the observed voltage profile of a Li/LiCoO₂ cell for both cubic and trigonal phases of LiCoO₂, as well as the migration barrier for lithium diffusion from an octahedral (O_h) site to a tetrahedral site (T_d) in Fd$$\overline{3m}$$ LT-Li_1-xCoO₂, has been calculated to help understand the complex electrochemical charge/discharge processes. A search of LiCo_xM_1-xO₂ lithiated spinel (M' = Ni or Mn) structures and compositions is conducted to extend the exploration of the chemical space of Li-Co-Mn-Ni-O electrode materials. We predict a new lithiated spinel material, LiNi_0.8125Co_0.1875O₂ (Fd$$\overline{3m}$$), with a composition close to that of commercial, layered LiNi_0.8Co_0.05Al_0.05O₂, which may have the potential for exploitation in structurally integrated, layered spinel cathodes for next generation lithium-ion batteries.

Authors:

Kim, Soo ^[1]; Hegde, Vinay I. ^[1];

^[1]; Lu, Zhi ^[1];

^[1];

^[1]; Hao, Shiqiang ^[1];

^[2]; Lee, Eungje ^[2]; Thackeray, Michael M. ^[2];

^[1]

Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division

Publication Date:: Wed Apr 04 00:00:00 EDT 2018

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF); Dow Chemical Company; Swiss National Science Foundation (SNSF)

OSTI Identifier:: 1461501

Grant/Contract Number:: AC02-06CH11357; OCI-1053575; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: ACS Applied Materials and Interfaces

Additional Journal Information:: Journal Volume: 10; Journal Issue: 16; Journal ID: ISSN 1944-8244

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 25 ENERGY STORAGE; lithium cobalt oxide; lithium-ion battery; materials discovery; migration barrier; overlithiated spinel; overpotential; structural search

Citation Formats


                    Kim, Soo, Hegde, Vinay I., Yao, Zhenpeng, Lu, Zhi, Amsler, Maximilian, He, Jiangang, Hao, Shiqiang, Croy, Jason R., Lee, Eungje, Thackeray, Michael M., and Wolverton, Chris. First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry.  United States: N. p., 2018. 
Web.  doi:10.1021/acsami.8b00394.

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                    Kim, Soo, Hegde, Vinay I., Yao, Zhenpeng, Lu, Zhi, Amsler, Maximilian, He, Jiangang, Hao, Shiqiang, Croy, Jason R., Lee, Eungje, Thackeray, Michael M., & Wolverton, Chris. First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry.  United States.  https://doi.org/10.1021/acsami.8b00394

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                    Kim, Soo, Hegde, Vinay I., Yao, Zhenpeng, Lu, Zhi, Amsler, Maximilian, He, Jiangang, Hao, Shiqiang, Croy, Jason R., Lee, Eungje, Thackeray, Michael M., and Wolverton, Chris. Wed .  
"First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry".  United States.  https://doi.org/10.1021/acsami.8b00394.  https://www.osti.gov/servlets/purl/1461501.

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@article{osti_1461501,

  title        = {First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry},

  author       = {Kim, Soo and Hegde, Vinay I. and Yao, Zhenpeng and Lu, Zhi and Amsler, Maximilian and He, Jiangang and Hao, Shiqiang and Croy, Jason R. and Lee, Eungje and Thackeray, Michael M. and Wolverton, Chris},

  abstractNote = {Embedding a lithiated cobalt oxide spinel (Li2Co2O4, or LiCoO2) component or a nickel-substituted Li2Co1-xNixO2 analogue in structurally integrated cathodes such as xLi2MnO3.(1-x)LiM'O2 (M' = Ni/Co/Mn) has been recently proposed as an approach to advance the performance of lithium-ion batteries. Here, we first revisit the phase stability and electrochemical performance of LiCoO2 synthesized at different temperatures using density functional theory calculations. Consistent with previous studies, we find that the occurrence of low- and high-temperature structures (i.e., cubic lithiated spinel LT-LiCoO2; or Li2Co2O4 (Fd$\overline{3m}$) vs trigonal-layered HT-LiCoO2 (R$\overline{3m}$), respectively) can be explained by a small difference in the free energy between these 20 30 40 50 60 70 80 26 two compounds. Additionally, the observed voltage profile of a Li/LiCoO2 cell for both cubic and trigonal phases of LiCoO2, as well as the migration barrier for lithium diffusion from an octahedral (Oh) site to a tetrahedral site (Td) in Fd$\overline{3m}$ LT-Li1-xCoO2, has been calculated to help understand the complex electrochemical charge/discharge processes. A search of LiCoxM1-xO2 lithiated spinel (M' = Ni or Mn) structures and compositions is conducted to extend the exploration of the chemical space of Li-Co-Mn-Ni-O electrode materials. We predict a new lithiated spinel material, LiNi0.8125Co0.1875O2 (Fd$\overline{3m}$), with a composition close to that of commercial, layered LiNi0.8Co0.05Al0.05O2, which may have the potential for exploitation in structurally integrated, layered spinel cathodes for next generation lithium-ion batteries.},

  doi          = {10.1021/acsami.8b00394},

  journal      = {ACS Applied Materials and Interfaces},

  number       = 16,

  volume       = 10,

  place        = {United States},

  year         = {Wed Apr 04 00:00:00 EDT 2018},

  month        = {Wed Apr 04 00:00:00 EDT 2018}

}

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Some recent reports have indicated that a manganese oxide spinel component, when embedded in a relatively small concentration in layered xLi₂MnO₃center dot(1-x)LiMO₂ (M = Ni, Mn, or Co) electrode systems, can act as a stabilizer that increases their capacity, rate capability, cycle life, and first-cycle efficiency. Our findings prompted us to explore the possibility of exploiting lithiated cobalt oxide spinel stabilizers by taking advantage of (1) the low mobility of cobalt ions relative to that of manganese and nickel ions in close-packed oxides and (2) their higher potential (similar to 3.6 V vs Li0) relative to manganese oxide spinels (similarmore »« less
Cited by 23
https://doi.org/10.1021/acsami.6b09073

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The Li{sub y}Ni{sub 0.2}Mn{sub 0.2}Co{sub 0.6}O{sub 2} electrode materials: A structural and magnetic study

Journal Article Labrini, Mohamed ; EEMO, FST Marrakech, University Cadi Ayyad, BP549, Av. A. Khattabi, Marrakech ; Saadoune, Ismael ; ... - Materials Research Bulletin

Graphical abstract: EPR signal of the Li{sub 0.6}Co{sub 0.6}Ni{sub 0.2}Mn{sub 0.2}O{sub 2} composition showing that Mn{sup 4+} ions are the solely paramagnetic ions in the structure. Highlights: Black-Right-Pointing-Pointer LiCo{sub 0.6}Ni{sub 0.2}Mn{sub 0.2}O{sub 2} was prepared by the combustion method with sucrose as a fuel. Black-Right-Pointing-Pointer Chemical delithiaition was performed by using NO{sub 2}BF{sub 4} oxidizing agent. Black-Right-Pointing-Pointer The rhombohedral symmetry was preserved upon lithium removal. Black-Right-Pointing-Pointer Lithium extraction leads to Ni{sup 2+} oxidation to Ni{sup 4+} followed by Co{sup 3+} oxidation. Black-Right-Pointing-Pointer The EPR narrow signal of Li{sub 0.6}Co{sub 0.6}Ni{sub 0.2}Mn{sub 0.2}O{sub 2} is due to the only active Mn{supmore »« less
https://doi.org/10.1016/J.MATERRESBULL.2012.01.008
LT-LiNi _1/3 Mn _1/3 Co _1/3 O ₂ : A Partially-Disordered, Composite Rock Salt Cathode Prepared by Flame Spray Pyrolysis for Li-Ion Batteries

Journal Article Ku, Kyojin ; Han, Jinhyup ; Li, Linze ; ... - Journal of the Electrochemical Society

A unique composite cathode structure for Li-ion batteries, designated LT-LiNi1/3Mn1/3Co1/3O2 (or LT-NMC111), has been prepared by flame spray pyrolysis and subsequent annealing between 400 and 650 °C. It is composed predominantly of structurally-integrated and partially-disordered lithiated-spinel and layered components, both of which can be broadly described as partially-disordered rock salt constituents. The paper describes the evolution of the LT-NMC111 structure as a function of the synthesis method, annealing temperature, and electrochemical properties in the context of other recently reported “low-temperature” (LT) materials, such as LT-LiCo1−xAlxO2 and LT-LiMn0.5Ni0.5O2 or, in spinel notation, LT-Li2Co2–2xAl2xO4 and LT-Li2MnNiO4, respectively.
https://doi.org/10.1149/1945-7111/acd02e
Electrochemical performance and kinetics of Li{sub 1+x}(Co{sub 1/3}Ni{sub 1/3}Mn{sub 1/3}){sub 1-x}O{sub 2} cathodes and graphite anodes in low temperature electrolytes.

Journal Article Smart, M C ; Whitacre, J F ; Ratnakumar, B V ; ... - J. Power Sources

Lithium-ion batteries have started replacing the conventional aqueous nickel-based battery systems in space applications, such as planetary landers, rovers, orbiters and satellites. The reasons for such widespread use of these batteries are the savings in mass and volume of the power subsystems, resulting from their high gravimetric and volumetric energy densities, and their ability to operate at extreme temperatures. In our pursuit to further enhance the specific energy as well as low-temperature performance of Li-ion batteries, we have been investigating various layered lithiated metal oxides, e.g., LiCoO{sub 2}, LiNi{sub 0.8}Co{sub 0.2} and LiNi{sub 0.8}Co{sub 0.15}Al{sub 0.05}O{sub 2}, as well asmore »« less
https://doi.org/10.1016/j.jpowsour.2006.10.106

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Title: First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry

Abstract

Citation Formats

Spinel versus layered structures for lithium cobalt oxide synthesised at 400°C journal, March 1993

Cation and vacancy ordering in Li x CoO 2 journal, January 1998

Prediction of Li Intercalation and Battery Voltages in Layered vs. Cubic Li[sub x]CoO[sub 2] journal, January 1998

First-Principles Evidence for Stage Ordering in Li[sub x]CoO[sub 2] journal, January 1998

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

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

Electrochemical properties of spinel Li x CoO 2 : A first-principles investigation journal, January 1999

TEM Study of Electrochemical Cycling-Induced Damage and Disorder in LiCoO[sub 2] Cathodes for Rechargeable Lithium Batteries journal, January 1999

Hexagonal to Cubic Spinel Transformation in Lithiated Cobalt Oxide journal, January 2004

Synthesis and Electrochemical Properties of LiCo[sub 2]O[sub 4] Spinel Cathodes journal, January 2002

Structure and electrochemistry of lithium cobalt oxide synthesised at 400°C journal, March 1992

Lithium-cobalt-nickel-oxide cathode materials prepared at 400°C for rechargeable lithium batteries journal, July 1992

Synthesis and electrochemistry of spinel LTLiCoO2 journal, July 1993

van der Waals Interactions in Layered Lithium Cobalt Oxides journal, August 2015

Advances in Stabilizing ‘Layered-Layered’ xLi2MnO3·(1-x)LiMO2(M=Mn, Ni, Co) Electrodes with a Spinel Component journal, January 2014

Exploring Lithium-Cobalt-Nickel Oxide Spinel Electrodes for ≥3.5 V Li-Ion Cells journal, October 2016

Ab initiomolecular dynamics for liquid metals journal, January 1993

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

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

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

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems journal, June 2004

Crystal structure prediction using the minima hopping method journal, December 2010

Crystal Structure of Cold Compressed Graphite journal, February 2012

Novel Structural Motifs in Low Energy Phases of LiAlH 4 journal, May 2012

Understanding the evolution of anomalous anharmonicity in Bi 2 Te 3 − x Se x journal, March 2017

Low-energy structures of zinc borohydride Zn(BH 4 ) 2 journal, December 2012

Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization journal, May 2008

Efficient moves for global geometry optimization methods and their application to binary systems journal, January 2011

First principles phonon calculations in materials science journal, November 2015

Symmetry building Monte Carlo-based crystal structure prediction journal, May 2014

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

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

Generating derivative structures from multilattices: Algorithm and application to hcp alloys journal, July 2009

Generating derivative structures at a fixed concentration journal, June 2012

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal, September 2013

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies journal, December 2015

Chemical accuracy for the van der Waals density functional journal, December 2009

Van der Waals density functionals applied to solids journal, May 2011

Layered-Layered-Spinel Cathode Materials Prepared by a High-Energy Ball-Milling Process for Lithium-ion Batteries journal, December 2015

Structural Stability of LiCoO2 at 400°C journal, October 2002

Entropically Favored Ordering: The Metallurgy of Al 2 Cu Revisited journal, June 2001

CoO2, The End Member of the LixCoO2 Solid Solution journal, January 1996

Revealing the Conversion Mechanism of Transition Metal Oxide Electrodes during Lithiation from First-Principles journal, October 2017

Electrochemistry of Selenium with Sodium and Lithium: Kinetics and Reaction Mechanism journal, August 2016

Intermediate phases in sodium intercalation into MoS2 nanosheets and their implications for sodium-ion batteries journal, August 2017

Direct Observation of a Metastable Crystal Phase of Li x FePO 4 under Electrochemical Phase Transition journal, April 2013

A green recycling process designed for LiFePO 4 cathode materials for Li-ion batteries journal, January 2015

Synthesis and Electrode Properties of Metastable Li[sub 2]Mn[sub 4]O[sub 9−δ] Spinel Oxides journal, January 2000

Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes journal, January 2013

Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries journal, January 2012

Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries journal, January 2007

Synthesis of layered–layered xLi2MnO3·(1−x)LiMO2 (M = Mn, Ni, Co) nanocomposite electrodes materials by mechanochemical process journal, December 2012

Mechanochemical Synthesis of Li2MnO3 Shell/LiMO2 (M = Ni, Co, Mn) Core-Structured Nanocomposites for Lithium-Ion Batteries journal, May 2014

First-charge instabilities of layered-layered lithium-ion-battery materials journal, January 2015

Review of the U.S. Department of Energy’s “Deep Dive” Effort to Understand Voltage Fade in Li- and Mn-Rich Cathodes journal, October 2015

Examining Hysteresis in Composite x Li 2 MnO 3 ·(1– x )LiMO 2 Cathode Structures journal, March 2013

Prediction of Quaternary Spinel Oxides as Li-Battery Cathodes: Cation Site Preference, Metal Mixing, Voltage and Phase Stability journal, January 2014

Exploration of a Metastable Normal Spinel Phase Diagram for the Quaternary Li–Ni–Mn–Co–O System journal, February 2016

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

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials journal, September 2012

Material design of high-capacity Li-rich layered-oxide electrodes: Li 2 MnO 3 and beyond journal, January 2017

Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries journal, August 2014

High-throughput computational design of cathode coatings for Li-ion batteries journal, December 2016

Preparation and Characterization of LiNi 0.5 Co 0.5 O 2 and LiNi 0.5 Co 0.4 Al 0.1 O 2 by Molten Salt Synthesis for Li Ion Batteries journal, August 2007

Electronic structure of the transition metal ions in LiCoO2, LiNiO2 and LiCo0.5Ni0.5O2 journal, August 1999

New technique for elaboration and characterization of a high voltage spinel LiCo 2 O 4 cathode and theoretical investigation journal, January 2020

A multiscale investigation elucidating the structural complexities and electrochemical properties of layered–layered composite cathode materials synthesized at low temperatures journal, January 2020

Spinel versus layered structures for lithium cobalt oxide synthesised at 400°C
journal, March 1993

Cation and vacancy ordering in ${Li}_{x} {CoO}_{2}$
journal, January 1998

Prediction of Li Intercalation and Battery Voltages in Layered vs. Cubic Li[sub x]CoO[sub 2]
journal, January 1998

First-Principles Evidence for Stage Ordering in Li[sub x]CoO[sub 2]
journal, January 1998

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

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

Electrochemical properties of spinel ${Li}_{x} {CoO}_{2} :$ A first-principles investigation
journal, January 1999

TEM Study of Electrochemical Cycling-Induced Damage and Disorder in LiCoO[sub 2] Cathodes for Rechargeable Lithium Batteries
journal, January 1999

Hexagonal to Cubic Spinel Transformation in Lithiated Cobalt Oxide
journal, January 2004

Synthesis and Electrochemical Properties of LiCo[sub 2]O[sub 4] Spinel Cathodes
journal, January 2002

Structure and electrochemistry of lithium cobalt oxide synthesised at 400°C
journal, March 1992

Lithium-cobalt-nickel-oxide cathode materials prepared at 400°C for rechargeable lithium batteries
journal, July 1992

Synthesis and electrochemistry of spinel LTLiCoO2
journal, July 1993

van der Waals Interactions in Layered Lithium Cobalt Oxides
journal, August 2015

Advances in Stabilizing ‘Layered-Layered’ xLi₂MnO₃·(1-x)LiMO₂(M=Mn, Ni, Co) Electrodes with a Spinel Component
journal, January 2014

Exploring Lithium-Cobalt-Nickel Oxide Spinel Electrodes for ≥3.5 V Li-Ion Cells
journal, October 2016

Ab initiomolecular dynamics for liquid metals
journal, January 1993

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

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

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

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
journal, June 2004

Crystal structure prediction using the minima hopping method
journal, December 2010

Crystal Structure of Cold Compressed Graphite
journal, February 2012

Novel Structural Motifs in Low Energy Phases of ${LiAlH}_{4}$
journal, May 2012

Understanding the evolution of anomalous anharmonicity in ${Bi}_{2} {Te}_{3 - x} {Se}_{x}$
journal, March 2017

Low-energy structures of zinc borohydride Zn(BH $_{4}$ ) $_{2}$
journal, December 2012

Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
journal, May 2008

Efficient moves for global geometry optimization methods and their application to binary systems
journal, January 2011

First principles phonon calculations in materials science
journal, November 2015

Symmetry building Monte Carlo-based crystal structure prediction
journal, May 2014

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

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

Generating derivative structures from multilattices: Algorithm and application to hcp alloys
journal, July 2009

Generating derivative structures at a fixed concentration
journal, June 2012

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015

Chemical accuracy for the van der Waals density functional
journal, December 2009

Van der Waals density functionals applied to solids
journal, May 2011

Layered-Layered-Spinel Cathode Materials Prepared by a High-Energy Ball-Milling Process for Lithium-ion Batteries
journal, December 2015

Structural Stability of LiCoO2 at 400°C
journal, October 2002

Entropically Favored Ordering: The Metallurgy of ${Al}_{2} Cu$ Revisited
journal, June 2001

CoO₂, The End Member of the Li_xCoO₂ Solid Solution
journal, January 1996

Revealing the Conversion Mechanism of Transition Metal Oxide Electrodes during Lithiation from First-Principles
journal, October 2017

Electrochemistry of Selenium with Sodium and Lithium: Kinetics and Reaction Mechanism
journal, August 2016

Intermediate phases in sodium intercalation into MoS2 nanosheets and their implications for sodium-ion batteries
journal, August 2017

Direct Observation of a Metastable Crystal Phase of Li _x FePO ₄ under Electrochemical Phase Transition
journal, April 2013

A green recycling process designed for LiFePO ₄ cathode materials for Li-ion batteries
journal, January 2015

Synthesis and Electrode Properties of Metastable Li[sub 2]Mn[sub 4]O[sub 9−δ] Spinel Oxides
journal, January 2000

Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes
journal, January 2013

Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries
journal, January 2012

Li₂MnO₃-stabilized LiMO₂ (M = Mn, Ni, Co) electrodes for lithium-ion batteries
journal, January 2007

Synthesis of layered–layered xLi2MnO3·(1−x)LiMO2 (M = Mn, Ni, Co) nanocomposite electrodes materials by mechanochemical process
journal, December 2012

Mechanochemical Synthesis of Li2MnO3 Shell/LiMO2 (M = Ni, Co, Mn) Core-Structured Nanocomposites for Lithium-Ion Batteries
journal, May 2014

First-charge instabilities of layered-layered lithium-ion-battery materials
journal, January 2015

Review of the U.S. Department of Energy’s “Deep Dive” Effort to Understand Voltage Fade in Li- and Mn-Rich Cathodes
journal, October 2015

Examining Hysteresis in Composite x Li ₂ MnO ₃ ·(1– x )LiMO ₂ Cathode Structures
journal, March 2013

Prediction of Quaternary Spinel Oxides as Li-Battery Cathodes: Cation Site Preference, Metal Mixing, Voltage and Phase Stability
journal, January 2014

Exploration of a Metastable Normal Spinel Phase Diagram for the Quaternary Li–Ni–Mn–Co–O System
journal, February 2016

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

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials
journal, September 2012

Material design of high-capacity Li-rich layered-oxide electrodes: Li ₂ MnO ₃ and beyond
journal, January 2017

Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries
journal, August 2014

High-throughput computational design of cathode coatings for Li-ion batteries
journal, December 2016

Preparation and Characterization of LiNi _0.5 Co _0.5 O ₂ and LiNi _0.5 Co _0.4 Al _0.1 O ₂ by Molten Salt Synthesis for Li Ion Batteries
journal, August 2007

Electronic structure of the transition metal ions in LiCoO2, LiNiO2 and LiCo0.5Ni0.5O2
journal, August 1999

New technique for elaboration and characterization of a high voltage spinel LiCo ₂ O ₄ cathode and theoretical investigation
journal, January 2020

A multiscale investigation elucidating the structural complexities and electrochemical properties of layered–layered composite cathode materials synthesized at low temperatures
journal, January 2020