High-throughput computational screening of Li-containing fluorides for battery cathode coatings

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dc.contributor.authorLiu, Ben_AU
dc.contributor.authorWang, Den_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorShi, Sen_AU
dc.contributor.authorYang, Jen_AU
dc.contributor.authorZhang, WQen_AU
dc.date.accessioned2021-06-30T05:32:11Zen_AU
dc.date.available2021-06-30T05:32:11Zen_AU
dc.date.issued2020-12-16en_AU
dc.date.statistics2021-06-29en_AU
dc.description.abstractCathode 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 Societyen_AU
dc.identifier.citationLiu, 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.9b05557en_AU
dc.identifier.issn2168-0485en_AU
dc.identifier.issue2en_AU
dc.identifier.journaltitleACS Sustainable Chemistry & Engineeringen_AU
dc.identifier.pagination948-957en_AU
dc.identifier.urihttps://doi.org/10.1021/acssuschemeng.9b05557en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/10988en_AU
dc.identifier.volume8en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectElectrodesen_AU
dc.subjectAnionsen_AU
dc.subjectCathodesen_AU
dc.subjectStabilityen_AU
dc.subjectFluoridesen_AU
dc.subjectLithium ion batteriesen_AU
dc.subjectCoatingsen_AU
dc.subjectIonic conductivityen_AU
dc.subjectElectrochemistryen_AU
dc.subjectComputerized simulationen_AU
dc.titleHigh-throughput computational screening of Li-containing fluorides for battery cathode coatingsen_AU
dc.typeJournal Articleen_AU
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