Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Deng, Zhi; Mo, Yifei; Ong, Shyue Ping

doi:10.1038/am.2016.7

Title: Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Authors:

Deng, Zhi ^[1];

^[2];

^[1]

Univ. of California, San Diego, La Jolla, CA (United States)
Univ. of Maryland, College Park, MD (United States)

Publication Date:: Fri Mar 25 00:00:00 EDT 2016

Research Org.:: Univ. of California, San Diego, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1310543

Alternate Identifier(s):: OSTI ID: 1559136

Grant/Contract Number:: SC0012118; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: NPG Asia Materials (Online)

Additional Journal Information:: Journal Name: NPG Asia Materials (Online); Journal Volume: 8; Journal Issue: 3; Journal ID: ISSN 1884-4057

Publisher:: Nature Publishing Group Asia

Country of Publication:: United States

Language:: English

Subject:: 25 ENERGY STORAGE

Citation Formats


                    Deng, Zhi, Mo, Yifei, and Ong, Shyue Ping. Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries.  United States: N. p., 2016. 
Web.  doi:10.1038/am.2016.7.

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                    Deng, Zhi, Mo, Yifei, & Ong, Shyue Ping. Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries.  United States.  https://doi.org/10.1038/am.2016.7

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                    Deng, Zhi, Mo, Yifei, and Ong, Shyue Ping. Fri .  
"Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries".  United States.  https://doi.org/10.1038/am.2016.7.  https://www.osti.gov/servlets/purl/1310543.

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@article{osti_1310543,

  title        = {Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries},

  author       = {Deng, Zhi and Mo, Yifei and Ong, Shyue Ping},

  abstractNote = {},

  doi          = {10.1038/am.2016.7},

  journal      = {NPG Asia Materials (Online)},

  number       = 3,

  volume       = 8,

  place        = {United States},

  year         = {Fri Mar 25 00:00:00 EDT 2016},

  month        = {Fri Mar 25 00:00:00 EDT 2016}

}

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Abstract All‐solid‐state rechargeable sodium (Na)‐ion batteries are promising for inexpensive and high‐energy‐density large‐scale energy storage. In this contribution, new Na solid electrolytes, Na ₃₋ _y PS ₄₋ _x Cl _x , are synthesized with a strategic approach, which allows maximum substitution of Cl for S ( x = 0.2) without significant compromise of structural integrity or Na deficiency. A maximum conductivity of 1.96 mS cm ⁻¹ at 25 °C is achieved for Na _3.0 PS _3.8 Cl _0.2 , which is two orders of magnitude higher compared with that of tetragonal Na ₃ PS ₄ (t‐Na ₃ PS ₄ ).more »« less
Cited by 34
https://doi.org/10.1002/adfm.201807951

Full Text Available
High-Modulus Hexagonal Boron Nitride Nanoplatelet Gel Electrolytes for Solid-State Rechargeable Lithium-Ion Batteries

Journal Article Hyun, Woo Jin ; de Moraes, Ana C. M. ; Lim, Jin-Myoung ; ... - ACS Nano

Not provided.
https://doi.org/10.1021/acsnano.9b04989
Synthesis and understanding of Na11Sn2PSe12 with enhanced ionic conductivity for all-solid-state Na-ion battery

Journal Article Yu, Zhaoxin ; Shang, Shun-Li ; Wang, Daiwei ; ... - Energy Storage Materials
Cited by 25
https://doi.org/10.1016/j.ensm.2018.11.027

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Title: Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Citation Formats

Electrical Energy Storage and Intercalation Chemistry journal, June 1976

Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries journal, April 1997

LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density journal, June 1980

Lithium Batteries and Cathode Materials journal, October 2004

Ultimate Limits to Intercalation Reactions for Lithium Batteries journal, October 2014

Chemistry of intercalation compounds: Metal guests in chalcogenide hosts journal, January 1978

A thermodynamic study of sodium-intercalated TaS2 and TiS2 journal, September 1979

Electrochemical intercalation of sodium in NaxCoO2 bronzes journal, August 1981

A novel sol–gel synthesis route to NaVPO4F as cathode material for hybrid lithium ion batteries journal, October 2010

Na4Mn9O18 as a positive electrode material for an aqueous electrolyte sodium-ion energy storage device journal, March 2010

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

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

Li ion diffusion measurements in V2O5 and Li(Co1−xAlx)O2 thin-film battery cathodes journal, September 1999

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

Lithium Diffusion in Li[sub x]CoO[sub 2] (0.45 < x < 0.7) Intercalation Cathodes journal, January 2001

First principles study of Li diffusion in I-Li 2 NiO 2 structure journal, January 2009

Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials journal, January 2004

NMR, DSC and high pressure electrical conductivity studies of liquid and hybrid electrolytes journal, September 1999

Electrolytes and Interphases in Li-Ion Batteries and Beyond journal, October 2014

Lithium Lanthanum Titanates: A Review journal, October 2003

Inorganic solid Li ion conductors: An overview journal, June 2009

A lithium superionic conductor journal, July 2011

Fast Na+-ion transport in skeleton structures journal, February 1976

Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li 7 La 3 Zr 2 O 12 journal, January 2013

Synthesis of a new lithium ionic conductor, thio-LISICON–lithium germanium sulfide system journal, May 2000

Design principles for solid-state lithium superionic conductors journal, August 2015

Crystal structures and crystal chemistry in the system Na1+xZr2SixP3−xO12 journal, February 1976

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

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

Recharging lithium battery research with first-principles methods journal, March 2011

Recent progress in cathode materials research for advanced lithium ion batteries journal, May 2012

Recent Advances in First Principles Computational Research of Cathode Materials for Lithium-Ion Batteries journal, April 2012

Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties journal, January 2014

Kinetics of Materials book, September 2005

Frequency factors and isotope effects in solid state rate processes journal, January 1957

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses journal, June 2006

Structural requirements for fast lithium ion migration in Li10GeP2S12 journal, January 2012

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material journal, December 2011

Phase stability, electrochemical stability and ionic conductivity of the Li 10±1 MP 2 X 12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors journal, January 2013

Unified Approach for Molecular Dynamics and Density-Functional Theory journal, November 1985

One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductor journal, July 2012

Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries journal, February 2006

Structural and Electrochemical Characterizations of P2 and New O3-Na x Mn 1-y Fe y O 2 Phases Prepared by Auto-Combustion Synthesis for Na-Ion Batteries journal, January 2013

Atomistic Simulation Studies of Lithium and Proton Insertion in Spinel Lithium Manganates journal, October 1997

Ab initio molecular-dynamics studies on Li x Mn 2 O 4 as cathode material for lithium secondary batteries journal, July 2004

Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods journal, August 2010

Electronic, Structural, and Electrochemical Properties of LiNi x Cu y Mn 2– x – y O 4 (0 < x < 0.5, 0 < y < 0.5) High-Voltage Spinel Materials journal, June 2011

First-principles study of lithium ion migration in lithium transition metal oxides with spinel structure journal, January 2012

Phase Stability of Post-spinel Compound AMn 2 O 4 (A = Li, Na, or Mg) and Its Application as a Rechargeable Battery Cathode journal, July 2013

A Survey of first-row ternary oxides LiMO2 (M = Sc-Cu) journal, January 1987

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes journal, May 2014

Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries journal, January 2014

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

Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the LiFePO 4 Olivine-Type Battery Material journal, October 2005

Particle Size Dependence of the Ionic Diffusivity journal, October 2010

Structure and Stability of Sodium Intercalated Phases in Olivine FePO 4 journal, July 2010

Characterization of Na-based phosphate as electrode materials for electrochemical cells journal, November 2011

Reversible NaFePO4 electrode for sodium secondary batteries journal, August 2012

Synthesis and Crystal Structure of Maricite and Sodium Iron(III) Hydroxyphosphate journal, March 1998

Na-ion mobility in layered Na2FePO4F and olivine Na[Fe,Mn]PO4 journal, January 2013

Pyrophosphate Chemistry toward Safe Rechargeable Batteries journal, June 2013

High-Voltage Pyrophosphate Cathodes journal, May 2012

Neutron and X-ray Diffraction Study of Pyrophosphate-Based Li 2– x MP 2 O 7 (M = Fe, Co) for Lithium Rechargeable Battery Electrodes journal, September 2011

New Iron-Based Mixed-Polyanion Cathodes for Lithium and Sodium Rechargeable Batteries: Combined First Principles Calculations and Experimental Study journal, June 2012

High-Voltage Pyrophosphate Cathode: Insights into Local Structure and Lithium-Diffusion Pathways journal, November 2012

Highly Reversible Li Insertion at 4 V in ɛ-VOPO[sub 4]/α-LiVOPO[sub 4] Cathodes journal, January 1999

Electrochemical Insertion Properties of the Novel Lithium Vanadium Fluorophosphate, LiVPO[sub 4]F journal, January 2003

A Symmetrical Lithium-Ion Cell Based on Lithium Vanadium Fluorophosphate, LiVPO[sub 4]F journal, January 2005

Structural and electrochemical properties of lithium vanadium fluorophosphate, LiVPO4F journal, August 2005

LiVPO4F: A new active material for safe lithium-ion batteries journal, October 2006

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing journal, September 2011

Phase stability and its impact on the electrochemical performance of VOPO 4 and LiVOPO 4 journal, January 2014

A β-VOPO4/ε-VOPO4 composite Li-ion battery cathode journal, September 2014

Cathodic performance of VOPO4 with various crystal phases for Li ion rechargeable battery journal, November 2002

Vanadyl phosphates of VOPO4 as a cathode of Li-ion rechargeable batteries journal, June 2003

Positive electrode materials for lithium batteries based on VOPO4 journal, April 2001

Phase transition induced by lithium insertion in αI- and αII-VOPO4 journal, August 2004

Chemical and Electrochemical Lithiation of LiVOPO 4 Cathodes for Lithium-Ion Batteries journal, June 2014

Electrical Energy Storage and Intercalation Chemistry
journal, June 1976

Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries
journal, April 1997

LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density
journal, June 1980

Lithium Batteries and Cathode Materials
journal, October 2004

Ultimate Limits to Intercalation Reactions for Lithium Batteries
journal, October 2014

Chemistry of intercalation compounds: Metal guests in chalcogenide hosts
journal, January 1978

A thermodynamic study of sodium-intercalated TaS2 and TiS2
journal, September 1979

Electrochemical intercalation of sodium in NaxCoO2 bronzes
journal, August 1981

A novel sol–gel synthesis route to NaVPO4F as cathode material for hybrid lithium ion batteries
journal, October 2010

Na₄Mn₉O₁₈ as a positive electrode material for an aqueous electrolyte sodium-ion energy storage device
journal, March 2010

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

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

Li ion diffusion measurements in V2O5 and Li(Co1−xAlx)O2 thin-film battery cathodes
journal, September 1999

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

Lithium Diffusion in Li[sub x]CoO[sub 2] (0.45 < x < 0.7) Intercalation Cathodes
journal, January 2001

First principles study of Li diffusion in ${I-Li}_{2} {NiO}_{2}$ structure
journal, January 2009

Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials
journal, January 2004

NMR, DSC and high pressure electrical conductivity studies of liquid and hybrid electrolytes
journal, September 1999

Electrolytes and Interphases in Li-Ion Batteries and Beyond
journal, October 2014

Lithium Lanthanum Titanates: A Review
journal, October 2003

Inorganic solid Li ion conductors: An overview
journal, June 2009

A lithium superionic conductor
journal, July 2011

Fast Na+-ion transport in skeleton structures
journal, February 1976

Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li ₇ La ₃ Zr ₂ O ₁₂
journal, January 2013

Synthesis of a new lithium ionic conductor, thio-LISICON–lithium germanium sulfide system
journal, May 2000

Design principles for solid-state lithium superionic conductors
journal, August 2015

Crystal structures and crystal chemistry in the system Na1+xZr2SixP3−xO12
journal, February 1976

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

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

Recharging lithium battery research with first-principles methods
journal, March 2011

Recent progress in cathode materials research for advanced lithium ion batteries
journal, May 2012

Recent Advances in First Principles Computational Research of Cathode Materials for Lithium-Ion Batteries
journal, April 2012

Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties
journal, January 2014

Kinetics of Materials
book, September 2005

Frequency factors and isotope effects in solid state rate processes
journal, January 1957

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses
journal, June 2006

Structural requirements for fast lithium ion migration in Li10GeP2S12
journal, January 2012

First Principles Study of the Li₁₀GeP₂S₁₂ Lithium Super Ionic Conductor Material
journal, December 2011

Phase stability, electrochemical stability and ionic conductivity of the Li _10±1 MP ₂ X ₁₂ (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors
journal, January 2013

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductor
journal, July 2012

Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries
journal, February 2006

Structural and Electrochemical Characterizations of P2 and New O3-Na _x Mn _1-y Fe _y O ₂ Phases Prepared by Auto-Combustion Synthesis for Na-Ion Batteries
journal, January 2013

Atomistic Simulation Studies of Lithium and Proton Insertion in Spinel Lithium Manganates
journal, October 1997

Ab initio molecular-dynamics studies on Li _x Mn ₂ O ₄ as cathode material for lithium secondary batteries
journal, July 2004

Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods
journal, August 2010

Electronic, Structural, and Electrochemical Properties of LiNi _x Cu _y Mn _{2– x – y} O ₄ (0 < x < 0.5, 0 < y < 0.5) High-Voltage Spinel Materials
journal, June 2011

First-principles study of lithium ion migration in lithium transition metal oxides with spinel structure
journal, January 2012

Phase Stability of Post-spinel Compound AMn ₂ O ₄ (A = Li, Na, or Mg) and Its Application as a Rechargeable Battery Cathode
journal, July 2013

A Survey of first-row ternary oxides LiMO2 (M = Sc-Cu)
journal, January 1987

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes
journal, May 2014

Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries
journal, January 2014

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

Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the LiFePO ₄ Olivine-Type Battery Material
journal, October 2005

Particle Size Dependence of the Ionic Diffusivity
journal, October 2010

Structure and Stability of Sodium Intercalated Phases in Olivine FePO ₄
journal, July 2010

Characterization of Na-based phosphate as electrode materials for electrochemical cells
journal, November 2011

Reversible NaFePO4 electrode for sodium secondary batteries
journal, August 2012

Synthesis and Crystal Structure of Maricite and Sodium Iron(III) Hydroxyphosphate
journal, March 1998

Na-ion mobility in layered Na2FePO4F and olivine Na[Fe,Mn]PO4
journal, January 2013

Pyrophosphate Chemistry toward Safe Rechargeable Batteries
journal, June 2013

High-Voltage Pyrophosphate Cathodes
journal, May 2012

Neutron and X-ray Diffraction Study of Pyrophosphate-Based Li _{2– x} MP ₂ O ₇ (M = Fe, Co) for Lithium Rechargeable Battery Electrodes
journal, September 2011

New Iron-Based Mixed-Polyanion Cathodes for Lithium and Sodium Rechargeable Batteries: Combined First Principles Calculations and Experimental Study
journal, June 2012

High-Voltage Pyrophosphate Cathode: Insights into Local Structure and Lithium-Diffusion Pathways
journal, November 2012

Highly Reversible Li Insertion at 4 V in ɛ-VOPO[sub 4]/α-LiVOPO[sub 4] Cathodes
journal, January 1999

Electrochemical Insertion Properties of the Novel Lithium Vanadium Fluorophosphate, LiVPO[sub 4]F
journal, January 2003

A Symmetrical Lithium-Ion Cell Based on Lithium Vanadium Fluorophosphate, LiVPO[sub 4]F
journal, January 2005

Structural and electrochemical properties of lithium vanadium fluorophosphate, LiVPO4F
journal, August 2005

LiVPO4F: A new active material for safe lithium-ion batteries
journal, October 2006

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
journal, September 2011

Phase stability and its impact on the electrochemical performance of VOPO ₄ and LiVOPO ₄
journal, January 2014

A β-VOPO4/ε-VOPO4 composite Li-ion battery cathode
journal, September 2014

Cathodic performance of VOPO4 with various crystal phases for Li ion rechargeable battery
journal, November 2002

Vanadyl phosphates of VOPO4 as a cathode of Li-ion rechargeable batteries
journal, June 2003

Positive electrode materials for lithium batteries based on VOPO4
journal, April 2001

Phase transition induced by lithium insertion in αI- and αII-VOPO4
journal, August 2004

Chemical and Electrochemical Lithiation of LiVOPO ₄ Cathodes for Lithium-Ion Batteries
journal, June 2014

Microwave-Assisted Solvothermal Synthesis and Characterization of Various Polymorphs of LiVOPO ₄
journal, April 2013

ε-VOPO[sub 4]: Electrochemical Synthesis and Enhanced Cathode Behavior
journal, January 2005