Please use this identifier to cite or link to this item: https://apo.ansto.gov.au/dspace/handle/10238/10988
Title: High-throughput computational screening of Li-containing fluorides for battery cathode coatings
Authors: Liu, B
Wang, D
Avdeev, M
Shi, S
Yang, J
Zhang, WQ
Keywords: Electrodes
Anions
Cathodes
Stability
Fluorides
Lithium ion batteries
Coatings
Ionic conductivity
Electrochemistry
Computerized simulation
Issue Date: 16-Dec-2020
Publisher: American Chemical Society
Citation: Liu, B., Wang, D., Avdeev, M., Shi, S., Yang, J., & Zhang, W. (2020). High-throughput computational screening of Li-containing fluorides for battery cathode coatings. ACS Sustainable Chemistry & Engineering, 8(2), 948-957. doi:10.1021/acssuschemeng.9b05557
Abstract: Cathode degradation is a key factor that limits the cycling stability and rate capability of Li-ion batteries. Coating the surface of cathode particles with metal oxides or fluorides has been reported to suppress this degradation. However, poor Li-ion conductivity of metal oxide and fluoride coatings typically decreases the overall ionic conductivity. In addition, side (electro)chemical reactions at the coating/cathode interface and coating/hydrofluoric acid liquid environment also limit the performance of Li-ion batteries. Identification of stable coating materials with high Li-ion conductivity, which is typically done via a trial-and-error approach, remains a challenge. In this work, we perform high-throughput computational screening of ternary Li-containing fluorides for application as cathode coatings for Li-ion batteries, focusing on their phase stability, electrochemical stability, chemical stability, and Li-ion conductivity. Using the tiered screening approach, we identify 10 promising coating candidates from all the 920 Li-containing fluorides listed in the Materials Project database, including the two experimentally studied Li2ZrF6 and Li2TiF6 compounds. The identified cathode coatings are expected to exhibit optimal battery cycling and rate performance. In particular, Li2MF6 (M = Si, Ge, Zr, Ti) compounds offer the best combination of electrochemical and chemical stability and ionic conductivity, surpassing the performance of common coatings such as oxides and binary fluorides. © 2019 American Chemical Society
URI: https://doi.org/10.1021/acssuschemeng.9b05557
https://apo.ansto.gov.au/dspace/handle/10238/10988
ISSN: 2168-0485
Appears in Collections:Journal Articles

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