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}
}
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