Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries

Lacivita, Valentina; Wang, Yan; Bo, Shou -Hang; Ceder, Gerbrand

doi:10.1039/c8ta10498k

Title: Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries

Abstract

All-solid-state batteries show great potential for achieving high energy density with less safety problems; however, (electro)chemical issues at the solid electrolyte/electrode interface may severely limit their performance. In this work, the electrochemical stability and chemical reactivity of a wide range of potential Na solid-state electrolyte chemistries were investigated using density functional theory calculations. In general, lower voltage limits are predicted for both the reduction and oxidation of Na compounds compared with those of their Li counterparts. The lower reduction limits for the Na compounds indicate their enhanced cathodic stability as well as the possibility of stable sodium metal cycling against a number of oxides and borohydrides. With increasing Na content (or chemical potential), improved cathodic stability but also reduced anodic stability are observed. An increase in the oxidation voltage is shown for Na polyanion systems, including borohydrides, NaSICON-type oxides, and aluminates, due to the covalent stabilization of the anions. In addition, the oxides exhibit remarkable chemical stability when in contact with various cathode materials (layered transition metal oxides and fluorophosphates), whereas the chalcogenides predictably display narrow electrochemical windows and high chemical reactivity. Our findings indicate some promising candidates for solid-state conductors and/or protective coating materials to enable the operation ofmore »« less

Authors:

^[1];

^[2]; Bo, Shou -Hang ^[3]; Ceder, Gerbrand ^[4]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Samsung Research America, Burlington, MA (United States)
Univ. of Michigan—Shanghai Jiao Tong Univ. Joint Inst., Shanghai (China)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

Publication Date:: Mon Feb 11 00:00:00 EST 2019

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

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

OSTI Identifier:: 1571994

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Materials Chemistry. A

Additional Journal Information:: Journal Volume: 7; Journal Issue: 14; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 25 ENERGY STORAGE

Citation Formats


                    Lacivita, Valentina, Wang, Yan, Bo, Shou -Hang, and Ceder, Gerbrand. Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries.  United States: N. p., 2019. 
Web.  doi:10.1039/c8ta10498k.

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                    Lacivita, Valentina, Wang, Yan, Bo, Shou -Hang, & Ceder, Gerbrand. Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries.  United States.  https://doi.org/10.1039/c8ta10498k

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                    Lacivita, Valentina, Wang, Yan, Bo, Shou -Hang, and Ceder, Gerbrand. Mon .  
"Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries".  United States.  https://doi.org/10.1039/c8ta10498k.  https://www.osti.gov/servlets/purl/1571994.

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@article{osti_1571994,

  title        = {Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries},

  author       = {Lacivita, Valentina and Wang, Yan and Bo, Shou -Hang and Ceder, Gerbrand},

  abstractNote = {All-solid-state batteries show great potential for achieving high energy density with less safety problems; however, (electro)chemical issues at the solid electrolyte/electrode interface may severely limit their performance. In this work, the electrochemical stability and chemical reactivity of a wide range of potential Na solid-state electrolyte chemistries were investigated using density functional theory calculations. In general, lower voltage limits are predicted for both the reduction and oxidation of Na compounds compared with those of their Li counterparts. The lower reduction limits for the Na compounds indicate their enhanced cathodic stability as well as the possibility of stable sodium metal cycling against a number of oxides and borohydrides. With increasing Na content (or chemical potential), improved cathodic stability but also reduced anodic stability are observed. An increase in the oxidation voltage is shown for Na polyanion systems, including borohydrides, NaSICON-type oxides, and aluminates, due to the covalent stabilization of the anions. In addition, the oxides exhibit remarkable chemical stability when in contact with various cathode materials (layered transition metal oxides and fluorophosphates), whereas the chalcogenides predictably display narrow electrochemical windows and high chemical reactivity. Our findings indicate some promising candidates for solid-state conductors and/or protective coating materials to enable the operation of high-energy-density all-solid-state Na batteries.},

  doi          = {10.1039/c8ta10498k},

  journal      = {Journal of Materials Chemistry. A},

  number       = 14,

  volume       = 7,

  place        = {United States},

  year         = {Mon Feb 11 00:00:00 EST 2019},

  month        = {Mon Feb 11 00:00:00 EST 2019}

}

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Journal of Materials Chemistry A, Vol. 7, Issue 38
DOI: 10.1039/c9ta08584j

First Principle Material Genome Approach for All Solid‐State Batteries
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Xu, Hongjie; Yu, Yuran; Wang, Zhuo
ENERGY & ENVIRONMENTAL MATERIALS, Vol. 2, Issue 4
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Ionic Transport in Potential Coating Materials for Mg Batteries
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Chen, Tina; Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele
arXiv
DOI: 10.48550/arxiv.1907.03320

Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
journal, January 2020

Binninger, Tobias; Marcolongo, Aris; Mottet, Matthieu
Journal of Materials Chemistry A, Vol. 8, Issue 3
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Yu, Seungho; Kim, Sang-Ok; Kim, Hyung-Seok
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LiAl ₅ O ₈ as a potential coating material in lithium-ion batteries: a first principles study
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Mo, Sijia; Zhang, Bingkai; Zhang, Kecheng
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Xiao, Yihan; Wang, Yan; Bo, Shou-Hang
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Theoretical Investigation the Mechanical and Thermodynamic Properties of α and β-phase Solid Electrolytes Na ₃ PS ₄
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Liu, Weina; Sun, Haoran; Niu, Youtian
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Computational screening of anode materials for potassium‐ion batteries
journal, August 2019

Yu, Seungho; Kim, Sang‐Ok; Kim, Hyung‐Seok
International Journal of Energy Research
DOI: 10.1002/er.4771

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Similar Records

Title: Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries

Abstract

Citation Formats

Sodium ion-conducting solid electrolytes in the system Na3PO4Na2SO4 journal, July 1987

Generalized Gradient Approximation Made Simple journal, October 1996

NASICON solid electrolytes journal, March 1986

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

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

Conductivity of 70Li2S·30P2S5 glasses and glass–ceramics added with lithium halides journal, October 2014

A sulphide lithium super ion conductor is superior to liquid ion conductors for use in rechargeable batteries journal, January 2014

Ion transport in sodium ion conducting solid electrolytes journal, October 2012

Projector augmented-wave method journal, December 1994

Fast Solid-State Li Ion Conducting Garnet-Type Structure Metal Oxides for Energy Storage journal, January 2015

Na 3 SbS 4 : A Solution Processable Sodium Superionic Conductor for All-Solid-State Sodium-Ion Batteries journal, July 2016

Compositional dependence of the electrochemical and structural parameters in the Nasicon system (Na1+xSixZr2P3−xO12) journal, August 1981

Interphase formation on lithium solid electrolytes—An in situ approach to study interfacial reactions by photoelectron spectroscopy journal, October 2015

Ionic Motion in Crystalline Cryolite journal, August 2006

Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations journal, October 2015

Data Mined Ionic Substitutions for the Discovery of New Compounds journal, January 2011

Lithium superionic conduction in lithium borohydride accompanied by structural transition journal, November 2007

Layered Oxide Cathodes for Sodium-Ion Batteries: Phase Transition, Air Stability, and Performance journal, November 2017

Development of Sodium-Sulfur Batteries journal, July 2004

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

High lithium ionic conductivity in the garnet-type oxide Li7−XLa3(Zr2−X, NbX)O12 (X=0–2) journal, March 2011

Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na 3 OBr and Na 4 OI 2 : An in Situ Neutron Diffraction Study journal, June 2016

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

A lithium superionic conductor journal, July 2011

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

Sodium and sodium-ion energy storage batteries journal, August 2012

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

Electrical conductivity of superionic solid solutions of Na2SO4 with Mx (XO4)y -[M=Na, K, Rb, Cd, GdandX=W, Mo, S, Si;x=1, 2, 4 andy=1, 3] journal, February 1986

Preparation, structure and ionic conductivity of lithium phosphide journal, April 1989

A new sodium aluminate Na17Al5O16 journal, January 1982

Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na 3 PSe 4 journal, December 2015

Challenges and Perspectives for NASICON-Type Electrode Materials for Advanced Sodium-Ion Batteries journal, June 2017

Main Challenges for High Performance NAS Battery: Materials and Interfaces journal, May 2012

Sodium-Metal Halide and Sodium-Air Batteries journal, June 2014

First-principles study of fast Na diffusion in Na 3 P journal, September 2014

Ab initiomolecular dynamics for liquid metals journal, January 1993

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries journal, January 2016

Glass Formation and Ionic Conduction Behavior in GeSe 2 -Ga 2 Se 3 -NaI Chalcogenide System journal, August 2015

Superionic glass-ceramic electrolytes for room-temperature rechargeable sodium batteries journal, January 2012

Superionically conducting β′′-Al 2 O 3 thin films processed using flame synthesized nanopowders journal, January 2018

Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation journal, April 1962

Die Kristallstrukturen von ?-Na2S2 und K2S2, ?-Na2S2 und Na2Se2 journal, January 1962

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

The structural significance of the number of skeletal bonding electron-pairs in carboranes, the higher boranes and borane anions, and various transition-metal carbonyl cluster compounds journal, January 1971

Hydrothermal Synthesis of Monolithic Co 3 Se 4 Nanowire Electrodes for Oxygen Evolution and Overall Water Splitting with High Efficiency and Extraordinary Catalytic Stability journal, May 2017

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

Synthesis, structure determination, and ionic conductivity of sodium tetrathiophosphate journal, July 1992

Sodium Dithiophosphate(V): Crystal Structure, Sodium Ionic Conductivity and Dismutation. journal, February 2004

Electronic structure of heazlewoodite Ni 3 S 2 journal, November 1996

Improved electrochemical performance of NaAlO2-coated LiCoO2 for lithium-ion batteries journal, November 2016

Compatibility issues between electrodes and electrolytes in solid-state batteries journal, January 2017

Structural manipulation approaches towards enhanced sodium ionic conductivity in Na-rich antiperovskites journal, October 2015

Chemical applications of group theory and topology. 7. A graph-theoretical interpretation of the bonding topology in polyhedral boranes, carboranes, and metal clusters journal, November 1977

Preparation and characterization of highly sodium ion conducting Na 3 PS 4 –Na 4 SiS 4 solid electrolytes journal, January 2014

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Design and synthesis of the superionic conductor Na10SnP2S12 journal, March 2016

All-solid-state lithium battery with LiBH4 solid electrolyte journal, March 2013

Interfacial Observation between LiCoO 2 Electrode and Li 2 S−P 2 S 5 Solid Electrolytes of All-Solid-State Lithium Secondary Batteries Using Transmission Electron Microscopy † journal, February 2010

Sodium dithiophosphate(V): Crystal structure, sodium ionic conductivity and dismutation journal, November 2003

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

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

Ion exchange properties of and rates of ionic diffusion in beta-alumina journal, September 1967

Nanoscale Stabilization of Sodium Oxides: Implications for Na–O 2 Batteries journal, January 2014

Sodium superionic conduction in Na 2 B 12 H 12 journal, January 2014

The crystal structure of sodium tetrasulphide, Na 2 S 4 journal, July 1973

Interface Stability in Solid-State Batteries journal, December 2015

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

Chemical and Morphological Changes of Li–O 2 Battery Electrodes upon Cycling journal, September 2012

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

Characterization of the interface between LiCoO2 and Li7La3Zr2O12 in an all-solid-state rechargeable lithium battery journal, January 2011

Halide-Stabilized LiBH 4 , a Room-Temperature Lithium Fast-Ion Conductor journal, January 2009

Electrical conductivity in Li 2 O 2 and its role in determining capacity limitations in non-aqueous Li-O 2 batteries journal, December 2011

Na-Ion conduction in the solid solutions of Na3PO4/Na2SO4 and Na3AlF6/Na2SO4 journal, September 1988

Ionic Conductivity of Solid Electrolytes Based on Lithium Titanium Phosphate journal, January 1990

Rechargeable Sodium All-Solid-State Battery journal, January 2017

Sodium borohydride as a fuel for the future journal, October 2011

Interfacial Reactivity Benchmarking of the Sodium Ion Conductors Na 3 PS 4 and Sodium β-Alumina for Protected Sodium Metal Anodes and Sodium All-Solid-State Batteries journal, October 2016

Sodium ion-conducting solid electrolytes in the system Na3PO4Na2SO4
journal, July 1987

Generalized Gradient Approximation Made Simple
journal, October 1996

NASICON solid electrolytes
journal, March 1986

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

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

Conductivity of 70Li2S·30P2S5 glasses and glass–ceramics added with lithium halides
journal, October 2014

A sulphide lithium super ion conductor is superior to liquid ion conductors for use in rechargeable batteries
journal, January 2014

Ion transport in sodium ion conducting solid electrolytes
journal, October 2012

Projector augmented-wave method
journal, December 1994

Fast Solid-State Li Ion Conducting Garnet-Type Structure Metal Oxides for Energy Storage
journal, January 2015

Na ₃ SbS ₄ : A Solution Processable Sodium Superionic Conductor for All-Solid-State Sodium-Ion Batteries
journal, July 2016

Compositional dependence of the electrochemical and structural parameters in the Nasicon system (Na1+xSixZr2P3−xO12)
journal, August 1981

Interphase formation on lithium solid electrolytes—An in situ approach to study interfacial reactions by photoelectron spectroscopy
journal, October 2015

Ionic Motion in Crystalline Cryolite
journal, August 2006

Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations
journal, October 2015

Data Mined Ionic Substitutions for the Discovery of New Compounds
journal, January 2011

Lithium superionic conduction in lithium borohydride accompanied by structural transition
journal, November 2007

Layered Oxide Cathodes for Sodium-Ion Batteries: Phase Transition, Air Stability, and Performance
journal, November 2017

Development of Sodium-Sulfur Batteries
journal, July 2004

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

High lithium ionic conductivity in the garnet-type oxide Li_7−XLa₃(Zr_2−X, Nb_X)O₁₂ (X=0–2)
journal, March 2011

Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na ₃ OBr and Na ₄ OI ₂ : An in Situ Neutron Diffraction Study
journal, June 2016

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

A lithium superionic conductor
journal, July 2011

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

Sodium and sodium-ion energy storage batteries
journal, August 2012

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

Electrical conductivity of superionic solid solutions of Na2SO4 with Mx (XO4)y -[M=Na, K, Rb, Cd, GdandX=W, Mo, S, Si;x=1, 2, 4 andy=1, 3]
journal, February 1986

Preparation, structure and ionic conductivity of lithium phosphide
journal, April 1989

A new sodium aluminate Na17Al5O16
journal, January 1982

Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na ₃ PSe ₄
journal, December 2015

Challenges and Perspectives for NASICON-Type Electrode Materials for Advanced Sodium-Ion Batteries
journal, June 2017

Main Challenges for High Performance NAS Battery: Materials and Interfaces
journal, May 2012

Sodium-Metal Halide and Sodium-Air Batteries
journal, June 2014

First-principles study of fast Na diffusion in Na 3 P
journal, September 2014

Ab initiomolecular dynamics for liquid metals
journal, January 1993

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries
journal, January 2016

Glass Formation and Ionic Conduction Behavior in GeSe ₂ -Ga ₂ Se ₃ -NaI Chalcogenide System
journal, August 2015

Superionic glass-ceramic electrolytes for room-temperature rechargeable sodium batteries
journal, January 2012

Superionically conducting β′′-Al ₂ O ₃ thin films processed using flame synthesized nanopowders
journal, January 2018

Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation
journal, April 1962

Die Kristallstrukturen von ?-Na2S2 und K2S2, ?-Na2S2 und Na2Se2
journal, January 1962

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

The structural significance of the number of skeletal bonding electron-pairs in carboranes, the higher boranes and borane anions, and various transition-metal carbonyl cluster compounds
journal, January 1971

Hydrothermal Synthesis of Monolithic Co ₃ Se ₄ Nanowire Electrodes for Oxygen Evolution and Overall Water Splitting with High Efficiency and Extraordinary Catalytic Stability
journal, May 2017

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

Synthesis, structure determination, and ionic conductivity of sodium tetrathiophosphate
journal, July 1992

Sodium Dithiophosphate(V): Crystal Structure, Sodium Ionic Conductivity and Dismutation.
journal, February 2004

Electronic structure of heazlewoodite ${Ni}_{3}$ $S_{2}$
journal, November 1996

Improved electrochemical performance of NaAlO2-coated LiCoO2 for lithium-ion batteries
journal, November 2016

Compatibility issues between electrodes and electrolytes in solid-state batteries
journal, January 2017

Structural manipulation approaches towards enhanced sodium ionic conductivity in Na-rich antiperovskites
journal, October 2015

Chemical applications of group theory and topology. 7. A graph-theoretical interpretation of the bonding topology in polyhedral boranes, carboranes, and metal clusters
journal, November 1977

Preparation and characterization of highly sodium ion conducting Na ₃ PS ₄ –Na ₄ SiS ₄ solid electrolytes
journal, January 2014

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Design and synthesis of the superionic conductor Na10SnP2S12
journal, March 2016

All-solid-state lithium battery with LiBH4 solid electrolyte
journal, March 2013

Interfacial Observation between LiCoO ₂ Electrode and Li ₂ S−P ₂ S ₅ Solid Electrolytes of All-Solid-State Lithium Secondary Batteries Using Transmission Electron Microscopy ^†
journal, February 2010

Sodium dithiophosphate(V): Crystal structure, sodium ionic conductivity and dismutation
journal, November 2003

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

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

Ion exchange properties of and rates of ionic diffusion in beta-alumina
journal, September 1967

Nanoscale Stabilization of Sodium Oxides: Implications for Na–O ₂ Batteries
journal, January 2014

Sodium superionic conduction in Na ₂ B ₁₂ H ₁₂
journal, January 2014

The crystal structure of sodium tetrasulphide, Na ₂ S ₄
journal, July 1973

Interface Stability in Solid-State Batteries
journal, December 2015

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

Chemical and Morphological Changes of Li–O ₂ Battery Electrodes upon Cycling
journal, September 2012

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

Characterization of the interface between LiCoO2 and Li7La3Zr2O12 in an all-solid-state rechargeable lithium battery
journal, January 2011

Halide-Stabilized LiBH ₄ , a Room-Temperature Lithium Fast-Ion Conductor
journal, January 2009

Electrical conductivity in Li ₂ O ₂ and its role in determining capacity limitations in non-aqueous Li-O ₂ batteries
journal, December 2011

Na-Ion conduction in the solid solutions of Na3PO4/Na2SO4 and Na3AlF6/Na2SO4
journal, September 1988

Ionic Conductivity of Solid Electrolytes Based on Lithium Titanium Phosphate
journal, January 1990

Rechargeable Sodium All-Solid-State Battery
journal, January 2017

Sodium borohydride as a fuel for the future
journal, October 2011

Interfacial Reactivity Benchmarking of the Sodium Ion Conductors Na ₃ PS ₄ and Sodium β-Alumina for Protected Sodium Metal Anodes and Sodium All-Solid-State Batteries
journal, October 2016

Metal Borohydrides as Electrolytes for Solid-State Li, Na, Mg, and Ca Batteries: A First-Principles Study
journal, October 2017

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

Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations
journal, December 2017