Structural design strategies for superionic sodium halide solid electrolytes

Yu, Seungho; Kim, Kwangnam; Wood, Brandon C.; Jung, Hun-Gi; Chung, Kyung Yoon

doi:10.1039/d2ta05158c

Title: Structural design strategies for superionic sodium halide solid electrolytes

Journal Article · Sat Nov 05 00:00:00 EDT 2022 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/d2ta05158c· OSTI ID:1901501

^[1];

^[2]; Wood, Brandon C. ^[2];

^[1];

^[1]

Korea Institute of Science and Technology, Seoul (Korea, Republic of ); Korea University of Science and Technology, Seoul (Korea, Republic of)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

We report sodium all-solid-state batteries (ASSBs) with superionic solid electrolytes (SEs) show substantial potential for large-scale energy-storage applications. Recently, lithium halide SEs have attracted attention owing to their potential compatibility with high-voltage cathode materials and high ionic conductivity. Although sodium halide SEs are believed to exhibit good electrochemical stability, very few compounds have been reported. This study provides design principles for superionic sodium halide SEs through systematic theoretical investigations of Na₃MX₆ (X = Cl, Br, and I). The Na₃MX₆ structures depend on the types and sizes of M and X: Na₃MCl₆ and Na₃MBr₆ prefer the $$P\bar{3}$$1c, P2₁/n and $$R\bar{3}$$ phases, whereas Na₃MI₆ prefers the C2/m phase. The Na₃MI₆ C2/m phase is found to exhibit reasonably high ionic conductivity (~10^-4 S/cm^-1) and anion mixing with Br further improve Na-ion migration, leading to an even higher ionic conductivity (~10^-3 S/cm^-1) for Na₃MBr₃I₃. The material design principles in this study provide fundamental guidelines for the development of superionic Na halide SEs for high-voltage Na ASSBs

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Korea Institute of Science and Technology; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1901501

Alternate ID(s):: OSTI ID: 1897556

Report Number(s):: LLNL-JRNL-835816; 1054946

Journal Information:: Journal of Materials Chemistry. A, Vol. 10, Issue 45; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (63)

Cardanol-Derived Epoxy Resins as Biobased Gel Polymer Electrolytes for Potassium-Ion Conduction Manarin, Eleonora; Corsini, Francesca; Trano, Sabrina ACS Applied Polymer Materials, Vol. 4, Issue 5 https://doi.org/10.1021/acsapm.2c00335	journal	April 2022
Solid-State Sodium Batteries Zhao, Chenglong; Liu, Lilu; Qi, Xingguo Advanced Energy Materials, Vol. 8, Issue 17 https://doi.org/10.1002/aenm.201703012	journal	February 2018
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Challenges for Rechargeable Li Batteries Goodenough, John B.; Kim, Youngsik Chemistry of Materials, Vol. 22, Issue 3, p. 587-603 https://doi.org/10.1021/cm901452z	journal	February 2010
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Materials design of sodium chloride solid electrolytes Na₃MCl₆ for all-solid-state sodium-ion batteries Park, Dongsu; Kim, Kwangnam; Chun, Gin Hyung Journal of Materials Chemistry A, Vol. 9, Issue 40 https://doi.org/10.1039/D1TA07050A	journal	January 2021
Crystal Structure of Na3MoCl6 Beran, Martin; Meyer, Gerd Crystals, Vol. 1, Issue 3 https://doi.org/10.3390/cryst1030099	journal	July 2011
Na3GdCl6: Einkristalle der Tieftemperaturform bei der metallothermischen Reduktion von GdCl3 mit Na Meyer, Gerd Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 517, Issue 10 https://doi.org/10.1002/zaac.19845171019	journal	October 1984
Progress and perspectives on halide lithium conductors for all-solid-state lithium batteries Li, Xiaona; Liang, Jianwen; Yang, Xiaofei Energy & Environmental Science, Vol. 13, Issue 5 https://doi.org/10.1039/C9EE03828K	journal	January 2020
Sodium Plating from Na‐β″‐Alumina Ceramics at Room Temperature, Paving the Way for Fast‐Charging All‐Solid‐State Batteries Bay, Marie‐Claude; Wang, Michael; Grissa, Rabeb Advanced Energy Materials, Vol. 10, Issue 3 https://doi.org/10.1002/aenm.201902899	journal	December 2019
High areal capacity, long cycle life 4 V ceramic all-solid-state Li-ion batteries enabled by chloride solid electrolytes Zhou, Laidong; Zuo, Tong-Tong; Kwok, Chun Yuen Nature Energy, Vol. 7, Issue 1 https://doi.org/10.1038/s41560-021-00952-0	journal	January 2022
Influence of Lattice Dynamics on Na ⁺ Transport in the Solid Electrolyte Na ₃ PS _{4– x} Se _x Krauskopf, Thorben; Pompe, Constantin; Kraft, Marvin A. Chemistry of Materials, Vol. 29, Issue 20 https://doi.org/10.1021/acs.chemmater.7b03474	journal	October 2017
A wide-ranging review on Nasicon type materials Anantharamulu, N.; Koteswara Rao, K.; Rambabu, G. Journal of Materials Science, Vol. 46, Issue 9 https://doi.org/10.1007/s10853-011-5302-5	journal	February 2011
Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries Zevgolis, Alysia; Wood, Brandon C.; Mehmedović, Zerina APL Materials, Vol. 6, Issue 4 https://doi.org/10.1063/1.5011378	journal	April 2018
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
A sodium-ion sulfide solid electrolyte with unprecedented conductivity at room temperature Hayashi, A.; Masuzawa, N.; Yubuchi, S. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-13178-2	journal	November 2019
First-principles study of Na insertion at TiO₂ anatase surfaces: new hints for Na-ion battery design Massaro, Arianna; Muñoz-García, Ana B.; Maddalena, Pasqualino Nanoscale Advances, Vol. 2, Issue 7 https://doi.org/10.1039/D0NA00230E	journal	January 2020
Phase-structure-dependent Na ion transport in yttrium-iodide sodium superionic conductor Na ₃ YI ₆ Huang, He; Wu, Hong-Hui; Chi, Cheng Journal of Materials Chemistry A, Vol. 9, Issue 46 https://doi.org/10.1039/D1TA08086E	journal	January 2021
Air-stable Li ₃ InCl ₆ electrolyte with high voltage compatibility for all-solid-state batteries Li, Xiaona; Liang, Jianwen; Luo, Jing Energy & Environmental Science, Vol. 12, Issue 9 https://doi.org/10.1039/C9EE02311A	journal	January 2019
Material Design Strategy for Halide Solid Electrolytes Li ₃ MX ₆ (X = Cl, Br, and I) for All-Solid-State High-Voltage Li-Ion Batteries Kim, Kwangnam; Park, Dongsu; Jung, Hun-Gi Chemistry of Materials, Vol. 33, Issue 10 https://doi.org/10.1021/acs.chemmater.1c00555	journal	May 2021
Formulation of Li-metal-halide (LMX) solid state electrolytes through extensive first principles modelling Yu, Yuran; Wang, Zhuo; Shao, Guosheng Journal of Materials Chemistry A, Vol. 9, Issue 45 https://doi.org/10.1039/D1TA05849E	journal	January 2021
Na ₃ SbS ₄ : A Solution Processable Sodium Superionic Conductor for All-Solid-State Sodium-Ion Batteries Banerjee, Abhik; Park, Kern Ho; Heo, Jongwook W. Angewandte Chemie International Edition, Vol. 55, Issue 33 https://doi.org/10.1002/anie.201604158	journal	July 2016
Tern�re Halogenide vom Typ A3MX6. V. Synthese, Kristallstrukturen und Natrium-Ionenleitf�higkeit der tern�ren Iodide Na3MI6 (M = Sm, Gd-Dy) sowie der Mischkristalle Na3GdBr6-xIx Bohnsack, Andreas; Meyer, Gerd Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 623, Issue 1-6 https://doi.org/10.1002/zaac.199762301132	journal	January 1997
Lignin as Polymer Electrolyte Precursor for Stable and Sustainable Potassium Batteries Trano, Sabrina; Corsini, Francesca; Pascuzzi, Giuseppe ChemSusChem, Vol. 15, Issue 12 https://doi.org/10.1002/cssc.202200294	journal	May 2022
SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors Chen, Haomin; Wong, Lee Loong; Adams, Stefan Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 75, Issue 1 https://doi.org/10.1107/S2052520618015718	journal	January 2019
High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory Xiao, Ruijuan; Li, Hong; Chen, Liquan Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep14227	journal	September 2015
�ber Alkali-hexachlorochromate(III): Na3CrCl6 Friedrich, G.; Fink, H.; Seifert, H. J. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 548, Issue 5 https://doi.org/10.1002/zaac.19875480516	journal	May 1987
Lithium Argyrodite Sulfide Electrolytes with High Ionic Conductivity and Air Stability for All-Solid-State Li-Ion Batteries Lee, Yongheum; Jeong, Jiwon; Lee, Ho Jun ACS Energy Letters, Vol. 7, Issue 1 https://doi.org/10.1021/acsenergylett.1c02428	journal	December 2021
Emerging Halide Superionic Conductors for All-Solid-State Batteries: Design, Synthesis, and Practical Applications Kwak, Hiram; Wang, Shuo; Park, Juhyoun ACS Energy Letters, Vol. 7, Issue 5 https://doi.org/10.1021/acsenergylett.2c00438	journal	April 2022
A high-performance room-temperature magnesium ion battery with self-healing liquid alloy anode mediated with a bifunctional intermetallic compound Song, Meijia; Wang, Yan; Yu, Bin Chemical Engineering Journal, Vol. 450 https://doi.org/10.1016/j.cej.2022.138176	journal	December 2022
Electrolyte and Interface Engineering for Solid-State Sodium Batteries Lu, Yong; Li, Lin; Zhang, Qiu Joule, Vol. 2, Issue 9 https://doi.org/10.1016/j.joule.2018.07.028	journal	September 2018
Synthese und Kristallstrukturen von IMalnBr4 und NaInI4 Staffel, Thomas; Meyer, Gerd Zeitschrift für anorganische und allgemeine Chemie, Vol. 574, Issue 1 https://doi.org/10.1002/zaac.655740111	journal	July 1989
Machine Learning-Assisted Discovery of Solid Li-Ion Conducting Materials Sendek, Austin D.; Cubuk, Ekin D.; Antoniuk, Evan R. Chemistry of Materials, Vol. 31, Issue 2 https://doi.org/10.1021/acs.chemmater.8b03272	journal	November 2018
Yttrium–Sodium Halides as Promising Solid-State Electrolytes with High Ionic Conductivity and Stability for Na-Ion Batteries Qie, Yu; Wang, Shuo; Fu, Sijie The Journal of Physical Chemistry Letters, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jpclett.0c00010	journal	April 2020
An Overview on Anodes for Magnesium Batteries: Challenges towards a Promising Storage Solution for Renewables Bella, Federico; De Luca, Stefano; Fagiolari, Lucia Nanomaterials, Vol. 11, Issue 3 https://doi.org/10.3390/nano11030810	journal	March 2021
Theoretical Design of Lithium Chloride Superionic Conductors for All-Solid-State High-Voltage Lithium-Ion Batteries Park, Dongsu; Park, Haesun; Lee, Yongheum ACS Applied Materials & Interfaces, Vol. 12, Issue 31 https://doi.org/10.1021/acsami.0c07003	journal	July 2020
Benchmarking the performance of all-solid-state lithium batteries Randau, Simon; Weber, Dominik A.; Kötz, Olaf Nature Energy, Vol. 5, Issue 3 https://doi.org/10.1038/s41560-020-0565-1	journal	March 2020
An efficient Hauser-base electrolyte for rechargeable magnesium batteries Cheng, Mingxiang; Wang, Yaru; Zhang, Duo Journal of Energy Chemistry, Vol. 76 https://doi.org/10.1016/j.jechem.2022.08.037	journal	January 2023
Thermodynamic Assessment of Coating Materials for Solid-State Li, Na, and K Batteries Yu, Seungho; Park, Haesun; Siegel, Donald J. ACS Applied Materials & Interfaces, Vol. 11, Issue 40 https://doi.org/10.1021/acsami.9b11001	journal	September 2019
Comparison of the crystal structures of alkaline (M = Li,Na,K,Rb,Cs) and pseudo-alkaline (M = NO,NH₄) tetrachloroaluminates, MAlCl₄ Mairesse, G.; Barbier, P.; Wignacourt, J. -P. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 35, Issue 7 https://doi.org/10.1107/S0567740879007160	journal	July 1979
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Solid Halide Electrolytes with High Lithium-Ion Conductivity for Application in 4 V Class Bulk-Type All-Solid-State Batteries Asano, Tetsuya; Sakai, Akihiro; Ouchi, Satoru Advanced Materials, Vol. 30, Issue 44 https://doi.org/10.1002/adma.201803075	journal	September 2018
Tailoring the Cation Lattice for Chloride Lithium‐Ion Conductors Liu, Yunsheng; Wang, Shuo; Nolan, Adelaide M. Advanced Energy Materials, Vol. 10, Issue 40 https://doi.org/10.1002/aenm.202002356	journal	September 2020
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Development of solid-state electrolytes for sodium-ion battery–A short review Wang, Yumei; Song, Shufeng; Xu, Chaohe Nano Materials Science, Vol. 1, Issue 2 https://doi.org/10.1016/j.nanoms.2019.02.007	journal	June 2019
Solid electrolytes and interfaces in all-solid-state sodium batteries: Progress and perspective Hou, Wenru; Guo, Xianwei; Shen, Xuyang Nano Energy, Vol. 52 https://doi.org/10.1016/j.nanoen.2018.07.036	journal	October 2018
Statistical variances of diffusional properties from ab initio molecular dynamics simulations He, Xingfeng; Zhu, Yizhou; Epstein, Alexander npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0074-y	journal	April 2018
A stable cathode-solid electrolyte composite for high-voltage, long-cycle-life solid-state sodium-ion batteries Wu, Erik A.; Banerjee, Swastika; Tang, Hanmei Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21488-7	journal	February 2021
Towards greener and more sustainable batteries for electrical energy storage Larcher, D.; Tarascon, J-M. Nature Chemistry, Vol. 7, Issue 1 https://doi.org/10.1038/nchem.2085	journal	November 2014
Metal Halide Superionic Conductors for All-Solid-State Batteries Liang, Jianwen; Li, Xiaona; Adair, Keegan R. Accounts of Chemical Research, Vol. 54, Issue 4 https://doi.org/10.1021/acs.accounts.0c00762	journal	January 2021
Site-Occupation-Tuned Superionic Li _x ScCl _{3+ x} Halide Solid Electrolytes for All-Solid-State Batteries Liang, Jianwen; Li, Xiaona; Wang, Shuo Journal of the American Chemical Society, Vol. 142, Issue 15 https://doi.org/10.1021/jacs.0c00134	journal	March 2020
Na ₁₁ Sn ₂ PS ₁₂ : a new solid state sodium superionic conductor Zhang, Z.; Ramos, E.; Lalère, F. Energy & Environmental Science, Vol. 11, Issue 1 https://doi.org/10.1039/C7EE03083E	journal	January 2018
Lithium Chlorides and Bromides as Promising Solid‐State Chemistries for Fast Ion Conductors with Good Electrochemical Stability Wang, Shuo; Bai, Qiang; Nolan, Adelaide M. Angewandte Chemie International Edition, Vol. 58, Issue 24 https://doi.org/10.1002/anie.201901938	journal	June 2019
High Ionic Conductivity Achieved in Li ₃ Y(Br ₃ Cl ₃ ) Mixed Halide Solid Electrolyte via Promoted Diffusion Pathways and Enhanced Grain Boundary Liu, Zhantao; Ma, Shuan; Liu, Jue ACS Energy Letters, Vol. 6, Issue 1 https://doi.org/10.1021/acsenergylett.0c01690	journal	December 2020
Lithium‐Metal Anode Instability of the Superionic Halide Solid Electrolytes and the Implications for Solid‐State Batteries Riegger, Luise M.; Schlem, Roman; Sann, Joachim Angewandte Chemie International Edition, Vol. 60, Issue 12 https://doi.org/10.1002/anie.202015238	journal	February 2021
Na _{3– x} Er _{1– x} Zr _x Cl ₆ —A Halide-Based Fast Sodium-Ion Conductor with Vacancy-Driven Ionic Transport Schlem, Roman; Banik, Ananya; Eckardt, Mirco ACS Applied Energy Materials, Vol. 3, Issue 10 https://doi.org/10.1021/acsaem.0c01870	journal	September 2020
Status and challenges in enabling the lithium metal electrode for high-energy and low-cost rechargeable batteries Albertus, Paul; Babinec, Susan; Litzelman, Scott Nature Energy, Vol. 3, Issue 1 https://doi.org/10.1038/s41560-017-0047-2	journal	December 2017
Lithium battery chemistries enabled by solid-state electrolytes Manthiram, Arumugam; Yu, Xingwen; Wang, Shaofei Nature Reviews Materials, Vol. 2, Issue 4 https://doi.org/10.1038/natrevmats.2016.103	journal	February 2017
Defect-Mediated Conductivity Enhancements in Na _{3– x} Pn _{1– x} W _x S ₄ (Pn = P, Sb) Using Aliovalent Substitutions Fuchs, Till; Culver, Sean P.; Till, Paul ACS Energy Letters, Vol. 5, Issue 1 https://doi.org/10.1021/acsenergylett.9b02537	journal	November 2019
Understanding interface stability in solid-state batteries Xiao, Yihan; Wang, Yan; Bo, Shou-Hang Nature Reviews Materials, Vol. 5, Issue 2 https://doi.org/10.1038/s41578-019-0157-5	journal	December 2019
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Na2ZrCl6 enabling highly stable 3 V all-solid-state Na-ion batteries Kwak, Hiram; Lyoo, Jeyne; Park, Juhyoun Energy Storage Materials, Vol. 37 https://doi.org/10.1016/j.ensm.2021.01.026	journal	May 2021
Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations Tang, Hanmei; Deng, Zhi; Lin, Zhuonan Chemistry of Materials, Vol. 30, Issue 1 https://doi.org/10.1021/acs.chemmater.7b04096	journal	December 2017

Similar Records

Materials design of sodium chloride solid electrolytes Na3MCl6 for all-solid-state sodium-ion batteries

Journal Article · Thu Sep 16 00:00:00 EDT 2021 · Journal of Materials Chemistry. A · OSTI ID:1901501

Park, Dongsu; Kim, Kwangnam; Chun, Gin Hyung; +3 more

Material Design Strategy for Halide Solid Electrolytes Li₃MX₆ (X = Cl, Br, and I) for All-Solid-State High-Voltage Li-Ion Batteries

Journal Article · Wed May 12 00:00:00 EDT 2021 · Chemistry of Materials · OSTI ID:1901501

Kim, Kwangnam; Park, Dongsu; Jung, Hun-Gi; +4 more

Review of modification strategies in emerging inorganic solid-state electrolytes for lithium, sodium, and potassium batteries

Journal Article · Tue Mar 01 00:00:00 EST 2022 · Joule · OSTI ID:1901501

Feng, Xuyong; Fang, Hong; Wu, Nan; +4 more

Related Subjects

25 ENERGY STORAGE
36 MATERIALS SCIENCE

Title: Structural design strategies for superionic sodium halide solid electrolytes

Citation Formats

References (63)

Similar Records

Related Subjects