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Title: Computational Screening of Cathode Coatings for Solid-State Batteries

Abstract

Solid-state batteries are on the roadmap for commercialization as the next generation of batteries because of their potential for improved safety, power density, and energy density compared with conventional Li-ion batteries. However, the interfacial reactivity and resulting resistance between the cathode and solid-state electrolyte (SSE) lead to deterioration of cell performance. Although reduction of the cathode/SSE interfacial impedance can be achieved using cathode coatings, optimizing their compositions remains a challenge. In this work, we employ a computational framework to evaluate and screen Li-containing materials as cathode coatings, focusing on their phase stability, electrochemical and chemical stability, and ionic conductivity. From this tiered screening, polyanionic oxide coatings were identified as exhibiting optimal properties, with LiH2PO4, LiTi2(PO4)3, and LiPO3 being particularly appealing candidates. Some lithium borates exhibiting excellent (electro)chemical stability at various interfaces are also highlighted. These results highlight the promise of using optimized polyanionic materials as cathode coatings for solid-state batteries.

Authors:
; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF); Samsung Advanced Inst. of Technology
OSTI Identifier:
1547598
Alternate Identifier(s):
OSTI ID: 1765551
Grant/Contract Number:  
AC02-05CH11231; ACI-1548562; KC23MP
Resource Type:
Published Article
Journal Name:
Joule
Additional Journal Information:
Journal Name: Joule Journal Volume: 3 Journal Issue: 5; Journal ID: ISSN 2542-4351
Publisher:
Elsevier - Cell Press
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; solid-state batteries; electrode/electrolyte interfaces; interfacial resistance; cathode coatings; polyanionic oxides; first-principles calculations; high-throughput screening; electrochemical stability; chemical stability; ionic conductivity

Citation Formats

Xiao, Yihan, Miara, Lincoln J., Wang, Yan, and Ceder, Gerbrand. Computational Screening of Cathode Coatings for Solid-State Batteries. United States: N. p., 2019. Web. doi:10.1016/j.joule.2019.02.006.
Xiao, Yihan, Miara, Lincoln J., Wang, Yan, & Ceder, Gerbrand. Computational Screening of Cathode Coatings for Solid-State Batteries. United States. https://doi.org/10.1016/j.joule.2019.02.006
Xiao, Yihan, Miara, Lincoln J., Wang, Yan, and Ceder, Gerbrand. Wed . "Computational Screening of Cathode Coatings for Solid-State Batteries". United States. https://doi.org/10.1016/j.joule.2019.02.006.
@article{osti_1547598,
title = {Computational Screening of Cathode Coatings for Solid-State Batteries},
author = {Xiao, Yihan and Miara, Lincoln J. and Wang, Yan and Ceder, Gerbrand},
abstractNote = {Solid-state batteries are on the roadmap for commercialization as the next generation of batteries because of their potential for improved safety, power density, and energy density compared with conventional Li-ion batteries. However, the interfacial reactivity and resulting resistance between the cathode and solid-state electrolyte (SSE) lead to deterioration of cell performance. Although reduction of the cathode/SSE interfacial impedance can be achieved using cathode coatings, optimizing their compositions remains a challenge. In this work, we employ a computational framework to evaluate and screen Li-containing materials as cathode coatings, focusing on their phase stability, electrochemical and chemical stability, and ionic conductivity. From this tiered screening, polyanionic oxide coatings were identified as exhibiting optimal properties, with LiH2PO4, LiTi2(PO4)3, and LiPO3 being particularly appealing candidates. Some lithium borates exhibiting excellent (electro)chemical stability at various interfaces are also highlighted. These results highlight the promise of using optimized polyanionic materials as cathode coatings for solid-state batteries.},
doi = {10.1016/j.joule.2019.02.006},
journal = {Joule},
number = 5,
volume = 3,
place = {United States},
year = {2019},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.joule.2019.02.006

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Cited by: 43 works
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