Computational Studies of Electrode Materials in Sodium-Ion Batteries

Bai, Qiang; Yang, Lufeng; Chen, Hailong; Mo, Yifei

doi:10.1002/aenm.201702998

Title: Computational Studies of Electrode Materials in Sodium-Ion Batteries

Abstract

Sodium-ion batteries have gained extensive interest as a promising solution for large-scale electrochemical energy storage, owing to their low cost, materials abundance, good reversibility, and decent energy density. For sodium-ion batteries to achieve comparable performance to current lithium-ion batteries, significant improvements are still required in cathode, anode, and electrolyte materials. Understanding the functioning and degradation mechanisms of the materials is essential. Computational techniques have been widely applied in tandem with experimental investigations to provide crucial fundamental insights into electrode materials and to facilitate the development of materials for sodium-ion batteries. In this research, the authors review computational studies on electrode materials in sodium-ion batteries. The authors summarize the current state-of-the-art computational techniques and their applications in investigating the structure, ordering, diffusion, and phase transformation in cathode and anode materials for sodium-ion batteries. The unique capability and the obtained knowledge of computational studies as well as the perspectives for sodium-ion battery materials are discussed in this review.

Authors:

Bai, Qiang ^[1]; Yang, Lufeng ^[2]; Chen, Hailong ^[2];

^[1]

Univ. of Maryland, College Park, MD (United States)
Georgia Inst. of Technology, Atlanta, GA (United States)

Publication Date:: Fri Jun 15 00:00:00 EDT 2018

Research Org.:: Univ. of Maryland, College Park, MD (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); National Science Foundation (NSF); China Scholarship CounciL; US Department of the Navy, Office of Naval Research (ONR)

OSTI Identifier:: 1608912

Alternate Identifier(s):: OSTI ID: 1425510

Grant/Contract Number:: EE0007807; DMR‐1410936; CBET‐1706723

Resource Type:: Accepted Manuscript

Journal Name:: Advanced Energy Materials

Additional Journal Information:: Journal Volume: 8; Journal Issue: 17; Journal ID: ISSN 1614-6832

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 25 ENERGY STORAGE; anodes; cathodes; first principles calculations; sodium ion batteries; sodium‐ion intercalation

Citation Formats


                    Bai, Qiang, Yang, Lufeng, Chen, Hailong, and Mo, Yifei. Computational Studies of Electrode Materials in Sodium-Ion Batteries.  United States: N. p., 2018. 
Web.  doi:10.1002/aenm.201702998.

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                    Bai, Qiang, Yang, Lufeng, Chen, Hailong, & Mo, Yifei. Computational Studies of Electrode Materials in Sodium-Ion Batteries.  United States.  https://doi.org/10.1002/aenm.201702998

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                    Bai, Qiang, Yang, Lufeng, Chen, Hailong, and Mo, Yifei. Fri .  
"Computational Studies of Electrode Materials in Sodium-Ion Batteries".  United States.  https://doi.org/10.1002/aenm.201702998.  https://www.osti.gov/servlets/purl/1608912.

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@article{osti_1608912,

  title        = {Computational Studies of Electrode Materials in Sodium-Ion Batteries},

  author       = {Bai, Qiang and Yang, Lufeng and Chen, Hailong and Mo, Yifei},

  abstractNote = {Sodium-ion batteries have gained extensive interest as a promising solution for large-scale electrochemical energy storage, owing to their low cost, materials abundance, good reversibility, and decent energy density. For sodium-ion batteries to achieve comparable performance to current lithium-ion batteries, significant improvements are still required in cathode, anode, and electrolyte materials. Understanding the functioning and degradation mechanisms of the materials is essential. Computational techniques have been widely applied in tandem with experimental investigations to provide crucial fundamental insights into electrode materials and to facilitate the development of materials for sodium-ion batteries. In this research, the authors review computational studies on electrode materials in sodium-ion batteries. The authors summarize the current state-of-the-art computational techniques and their applications in investigating the structure, ordering, diffusion, and phase transformation in cathode and anode materials for sodium-ion batteries. The unique capability and the obtained knowledge of computational studies as well as the perspectives for sodium-ion battery materials are discussed in this review.},

  doi          = {10.1002/aenm.201702998},

  journal      = {Advanced Energy Materials},

  number       = 17,

  volume       = 8,

  place        = {United States},

  year         = {Fri Jun 15 00:00:00 EDT 2018},

  month        = {Fri Jun 15 00:00:00 EDT 2018}

}

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Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
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Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng
Nature Communications, Vol. 11, Issue 1
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Accurate Force Field for Molybdenum by Machine Learning Large Materials Data
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Chen, Chi; Deng, Zhi; Tran, Richard
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Mills, Gregory; Jonsson, Hannes
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Intercalation pseudocapacitance in a NASICON-structured Na ₂ CrTi(PO ₄ ) ₃ @carbon nanocomposite: towards high-rate and long-lifespan sodium-ion-based energy storage
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Wang, Dongxue; Wei, Zhixuan; Lin, Yunxiang
Journal of Materials Chemistry A, Vol. 7, Issue 36
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Density Functional Theory for Battery Materials
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He, Qiu; Yu, Bin; Li, Zhaohuai
ENERGY & ENVIRONMENTAL MATERIALS, Vol. 2, Issue 4
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Exploring the rate dependence of phase evolution in P2-type Na _2/3 Mn _0.8 Fe _0.1 Ti _0.1 O ₂
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Goonetilleke, Damian; Wang, Sunny; Gonzalo, Elena
Journal of Materials Chemistry A, Vol. 7, Issue 19
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An Attempt to Improve Electrochemical Performances of Lignin-Based Hard Carbon Microspheres Anodes in Sodium-Ion Batteries by Using Hexamethylenetetramine
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Yu, Xiaochen; Yu, Baojun; Zhang, Jie
ChemistrySelect, Vol. 3, Issue 33
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Stanene nanomeshes as anode materials for Na-ion batteries
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Wu, Liyuan; Lu, Pengfei; Quhe, Ruge
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Hollow carbon nanofibers as high-performance anode materials for sodium-ion batteries
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Han, Haixia; Chen, Xiaoyang; Qian, Jiangfeng
Nanoscale, Vol. 11, Issue 45
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Ti ₂ PTe ₂ monolayer: a promising two-dimensional anode material for sodium-ion batteries
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Liu, Jie; Qiao, Man; Zhu, Xiaorong
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First principles calculations study of α-MnO ₂ as a potential cathode for Al-ion battery application
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Alfaruqi, Muhammad Hilmy; Islam, Saiful; Lee, Jun
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A new family of cation-disordered Zn(Cu)–Si–P compounds as high-performance anodes for next-generation Li-ion batteries
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Li, Wenwu; Li, Xinwei; Liao, Jun
Energy & Environmental Science, Vol. 12, Issue 7
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Ultrahigh Rate Performance of Hollow Antimony Nanoparticles Impregnated in Open Carbon Boxes for Sodium‐Ion Battery under Elevated Temperature
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Xu, Anding; Xia, Qi; Zhang, Shenkui
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Title: Computational Studies of Electrode Materials in Sodium-Ion Batteries

Abstract

Citation Formats

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations journal, January 2011

Sodium deintercalation from sodium iron oxide journal, June 1994

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

Na–Si binary phase diagram and solution growth of silicon crystals journal, July 2009

Anomalous Manganese Activation of a Pyrophosphate Cathode in Sodium Ion Batteries: A Combined Experimental and Theoretical Study journal, February 2013

An Advanced Sodium-Ion Battery Composed of Carbon Coated Na 3 V 2 (PO 4 ) 3 in a Porous Graphene Network journal, September 2015

Microspheric Na 2 Ti 3 O 7 consisting of tiny nanotubes: an anode material for sodium-ion batteries with ultrafast charge–discharge rates journal, January 2013

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

First-Principles Investigations on the Na 2 MnPO 4 F as a Cathode Material for Na-Ion Batteries journal, January 2013

The Character of Dislocations in LiCoO[sub 2] journal, January 2002

High Capacity Anode Materials for Rechargeable Sodium-Ion Batteries journal, January 2000

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

A comparative first-principles study of the lithiation, sodiation, and magnesiation of black phosphorus for Li-, Na-, and Mg-ion batteries journal, January 2016

N a 23 NMR Evidence for Charge Order and Anomalous Magnetism in N a x C o O 2 journal, October 2004

Accurate description of van der Waals complexes by density functional theory including empirical corrections journal, January 2004

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

Electrical Energy Storage for the Grid: A Battery of Choices journal, November 2011

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

Lithium Battery Materials Li M PO 4 ( M = Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior journal, September 2008

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

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

Electrochemical properties of P2-phase Na0.74CoO2 compounds as cathode material for rechargeable sodium-ion batteries journal, January 2013

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

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

Intercalation compounds of graphite journal, April 1981

Ab initio prediction of borophene as an extraordinary anode material exhibiting ultrafast directional sodium diffusion for sodium-based batteries journal, July 2016

Sodium ion diffusion in layered Na x MnO 2 (0.49 ≤ x ≤ 0.75): Comparison with Na x CoO 2 journal, May 2014

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

Na 2+ x Ti 6 O 13 as Potential Negative Electrode Material for Na-Ion Batteries journal, July 2014

Spinel Li[sub 4]Ti[sub 5]O[sub 12] Nanowires for High-Rate Li-Ion Intercalation Electrode journal, January 2007

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

Investigation of sodium insertion–extraction in olivine Na x FePO 4 (0 ≤ x ≤ 1) using first-principles calculations journal, January 2016

Synthesis and electrode performance of carbon coated Na2FePO4F for rechargeable Na batteries journal, November 2011

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

Stacking-Sequence Changes and Na Ordering in Layered Intercalation Materials journal, November 2016

Crystal Structure and Electrochemical Properties of A 2 MPO 4 F Fluorophosphates (A = Na, Li; M = Fe, Mn, Co, Ni) † journal, February 2010

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

Understanding the Electrochemical Mechanism of the New Iron-Based Mixed-Phosphate Na 4 Fe 3 (PO 4 ) 2 (P 2 O 7 ) in a Na Rechargeable Battery journal, August 2013

Electrochemical and Thermal Properties of NASICON Structured Na 3 V 2 (PO 4 ) 3 as a Sodium Rechargeable Battery Cathode: A Combined Experimental and Theoretical Study journal, January 2012

Comprehensive Investigation of the Na 3 V 2 (PO 4 ) 2 F 3 –NaV 2 (PO 4 ) 2 F 3 System by Operando High Resolution Synchrotron X-ray Diffraction journal, April 2015

Structural Characterization of Layered LiMnO[sub 2] Electrodes by Electron Diffraction and Lattice Imaging journal, January 1999

A Comparative First-Principles Study on Sodiation of Silicon, Germanium, and Tin for Sodium-Ion Batteries journal, June 2015

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

The role of graphene for electrochemical energy storage journal, December 2014

Inorganic crystal structure database. Design and operational experience journal, May 1995

Origin of the 3.6 V to 3.9 V voltage increase in the LiFeSO4F cathodes for Li-ion batteries journal, January 2012

NASICON-Structured Materials for Energy Storage journal, February 2017

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

A new low-voltage plateau of Na 3 V 2 (PO 4 ) 3 as an anode for Na-ion batteries journal, January 2015

Hybrid functional study of the NASICON-type Na 3 V 2 (PO 4 ) 3 : crystal and electronic structures, and polaron–Na vacancy complex diffusion journal, January 2015

Reduced graphene oxide with superior cycling stability and rate capability for sodium storage journal, June 2013

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

Ground state structure of sodium ions in Na x Co O 2 : A combined Monte Carlo and first-principles approach journal, September 2007

Reversible work transition state theory: application to dissociative adsorption of hydrogen journal, February 1995

Advanced materials for sodium-beta alumina batteries: Status, challenges and perspectives journal, May 2010

Sodium-Ion Batteries journal, May 2012

Two-Dimensional Transition Metal Dichalcogenide Monolayers as Promising Sodium Ion Battery Anodes journal, November 2015

Sodium-Ion Batteries journal, June 2018

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries journal, January 2015

Computational Prediction and Evaluation of Solid-State Sodium Superionic Conductors Na 7 P 3 X 11 (X = O, S, Se) journal, August 2017

Phosphorus Electrodes in Sodium Cells: Small Volume Expansion by Sodiation and the Surface-Stabilization Mechanism in Aprotic Solvent journal, January 2014

Role of intermediate phase for stable cycling of Na7V4(P2O7)4PO4 in sodium ion battery journal, December 2013

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory journal, June 2010

A comparative study on Na2MnPO4F and Li2MnPO4F for rechargeable battery cathodes journal, January 2012

Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti 3 C 2 MXene Anode Materials for Sodium-Ion Batteries journal, January 2016

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

Unraveling the storage mechanism in organic carbonyl electrodes for sodium-ion batteries journal, September 2015

Ab initio study of sodium intercalation into disordered carbon journal, January 2015

From Biomass to a Renewable LiXC6O6 Organic Electrode for Sustainable Li-Ion Batteries journal, April 2008

Microstructural Evolution of Tin Nanoparticles during In Situ Sodium Insertion and Extraction journal, October 2012

An investigation of the sodium patterning in NaxCoO2 (0.5⩽x⩽1) by density functional theory methods journal, March 2008

Accurate force field for molybdenum by machine learning large materials data journal, September 2017

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

Boron-doped graphene as a promising anode for Na-ion batteries journal, January 2014

Electrode potential and activation energy of sodium transition-metal oxides as cathode materials for sodium batteries: A first-principles investigation journal, August 2015

A new polymorph of Na2MnP2O7 as a 3.6 V cathode material for sodium-ion batteries journal, January 2013

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations journal, August 2011

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
journal, January 2011

Sodium deintercalation from sodium iron oxide
journal, June 1994

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

Na–Si binary phase diagram and solution growth of silicon crystals
journal, July 2009

Anomalous Manganese Activation of a Pyrophosphate Cathode in Sodium Ion Batteries: A Combined Experimental and Theoretical Study
journal, February 2013

An Advanced Sodium-Ion Battery Composed of Carbon Coated Na ₃ V ₂ (PO ₄ ) ₃ in a Porous Graphene Network
journal, September 2015

Microspheric Na ₂ Ti ₃ O ₇ consisting of tiny nanotubes: an anode material for sodium-ion batteries with ultrafast charge–discharge rates
journal, January 2013

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

First-Principles Investigations on the Na ₂ MnPO ₄ F as a Cathode Material for Na-Ion Batteries
journal, January 2013

The Character of Dislocations in LiCoO[sub 2]
journal, January 2002

High Capacity Anode Materials for Rechargeable Sodium-Ion Batteries
journal, January 2000

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

A comparative first-principles study of the lithiation, sodiation, and magnesiation of black phosphorus for Li-, Na-, and Mg-ion batteries
journal, January 2016

${}^{23}{N a}$ NMR Evidence for Charge Order and Anomalous Magnetism in ${N a}_{x} {C o O}_{2}$
journal, October 2004

Accurate description of van der Waals complexes by density functional theory including empirical corrections
journal, January 2004

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

Electrical Energy Storage for the Grid: A Battery of Choices
journal, November 2011

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

Lithium Battery Materials Li M PO ₄ ( M = Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior
journal, September 2008

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

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

Electrochemical properties of P2-phase Na0.74CoO2 compounds as cathode material for rechargeable sodium-ion batteries
journal, January 2013

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

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

Intercalation compounds of graphite
journal, April 1981

Ab initio prediction of borophene as an extraordinary anode material exhibiting ultrafast directional sodium diffusion for sodium-based batteries
journal, July 2016

Sodium ion diffusion in layered Na _x MnO ₂ (0.49 ≤ x ≤ 0.75): Comparison with Na _x CoO ₂
journal, May 2014

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

Na _{2+ x} Ti ₆ O ₁₃ as Potential Negative Electrode Material for Na-Ion Batteries
journal, July 2014

Spinel Li[sub 4]Ti[sub 5]O[sub 12] Nanowires for High-Rate Li-Ion Intercalation Electrode
journal, January 2007

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

Investigation of sodium insertion–extraction in olivine Na _x FePO ₄ (0 ≤ x ≤ 1) using first-principles calculations
journal, January 2016

Synthesis and electrode performance of carbon coated Na2FePO4F for rechargeable Na batteries
journal, November 2011

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

Stacking-Sequence Changes and Na Ordering in Layered Intercalation Materials
journal, November 2016

Crystal Structure and Electrochemical Properties of A ₂ MPO ₄ F Fluorophosphates (A = Na, Li; M = Fe, Mn, Co, Ni) ^†
journal, February 2010

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

Understanding the Electrochemical Mechanism of the New Iron-Based Mixed-Phosphate Na ₄ Fe ₃ (PO ₄ ) ₂ (P ₂ O ₇ ) in a Na Rechargeable Battery
journal, August 2013

Electrochemical and Thermal Properties of NASICON Structured Na ₃ V ₂ (PO ₄ ) ₃ as a Sodium Rechargeable Battery Cathode: A Combined Experimental and Theoretical Study
journal, January 2012

Comprehensive Investigation of the Na ₃ V ₂ (PO ₄ ) ₂ F ₃ –NaV ₂ (PO ₄ ) ₂ F ₃ System by Operando High Resolution Synchrotron X-ray Diffraction
journal, April 2015

Structural Characterization of Layered LiMnO[sub 2] Electrodes by Electron Diffraction and Lattice Imaging
journal, January 1999

A Comparative First-Principles Study on Sodiation of Silicon, Germanium, and Tin for Sodium-Ion Batteries
journal, June 2015

Electrode Properties of P2–Na _2/3 Mn _y Co _{1– y} O ₂ as Cathode Materials for Sodium-Ion Batteries
journal, July 2013

The role of graphene for electrochemical energy storage
journal, December 2014

Inorganic crystal structure database. Design and operational experience
journal, May 1995

Origin of the 3.6 V to 3.9 V voltage increase in the LiFeSO4F cathodes for Li-ion batteries
journal, January 2012

NASICON-Structured Materials for Energy Storage
journal, February 2017

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

A new low-voltage plateau of Na ₃ V ₂ (PO ₄ ) ₃ as an anode for Na-ion batteries
journal, January 2015

Hybrid functional study of the NASICON-type Na ₃ V ₂ (PO ₄ ) ₃ : crystal and electronic structures, and polaron–Na vacancy complex diffusion
journal, January 2015

Reduced graphene oxide with superior cycling stability and rate capability for sodium storage
journal, June 2013

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

Ground state structure of sodium ions in ${Na}_{x} Co O_{2}$ : A combined Monte Carlo and first-principles approach
journal, September 2007

Reversible work transition state theory: application to dissociative adsorption of hydrogen
journal, February 1995

Advanced materials for sodium-beta alumina batteries: Status, challenges and perspectives
journal, May 2010

Sodium-Ion Batteries
journal, May 2012

Two-Dimensional Transition Metal Dichalcogenide Monolayers as Promising Sodium Ion Battery Anodes
journal, November 2015

Sodium-Ion Batteries
journal, June 2018

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries
journal, January 2015

Computational Prediction and Evaluation of Solid-State Sodium Superionic Conductors Na ₇ P ₃ X ₁₁ (X = O, S, Se)
journal, August 2017

Phosphorus Electrodes in Sodium Cells: Small Volume Expansion by Sodiation and the Surface-Stabilization Mechanism in Aprotic Solvent
journal, January 2014

Role of intermediate phase for stable cycling of Na7V4(P2O7)4PO4 in sodium ion battery
journal, December 2013

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
journal, June 2010

A comparative study on Na2MnPO4F and Li2MnPO4F for rechargeable battery cathodes
journal, January 2012

Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti ₃ C ₂ MXene Anode Materials for Sodium-Ion Batteries
journal, January 2016

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

Unraveling the storage mechanism in organic carbonyl electrodes for sodium-ion batteries
journal, September 2015

Ab initio study of sodium intercalation into disordered carbon
journal, January 2015

From Biomass to a Renewable LiXC6O6 Organic Electrode for Sustainable Li-Ion Batteries
journal, April 2008

Microstructural Evolution of Tin Nanoparticles during In Situ Sodium Insertion and Extraction
journal, October 2012

An investigation of the sodium patterning in NaxCoO2 (0.5⩽x⩽1) by density functional theory methods
journal, March 2008

Accurate force field for molybdenum by machine learning large materials data
journal, September 2017

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

Boron-doped graphene as a promising anode for Na-ion batteries
journal, January 2014

Electrode potential and activation energy of sodium transition-metal oxides as cathode materials for sodium batteries: A first-principles investigation
journal, August 2015

A new polymorph of Na2MnP2O7 as a 3.6 V cathode material for sodium-ion batteries
journal, January 2013

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
journal, August 2011

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

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

Performance of layered Li(Ni1/3Co1/3Mn1/3)O2 as cathode for Li-ion batteries
journal, November 2002