Computational screening of anode coatings for garnet-type solid-state batteries

Chencheng Liu, Herbert Fruchtl, John T. S. Irvine, Michael Buehl*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)
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Making use of a large materials database of DFT-derived structures and energies, we applied a high-throughput computational screening framework to identify Li-containing oxides as potential anode coatings for lithium garnet. A preselection of candidate materials was made based on their phase stability, electrochemical stability, and chemical stability, as emerging from this database. Then first-principles calculations (periodic DFT calculations at the PBE level) were performed to further evaluate the Li-ion conductivity and Li wettability of these coatings. A total of 10 Li-M-O compounds (Li3BO3, LiAlO2, Li5AlO4, Li4SiO4, Li8SiO6, Li4TiO4, Li8TiO6, Li6Zr2O7, Li2HfO3 and Li6Hf2O7) were identified as the most promising anode coatings. According to our findings, lithium concentration can affect the desired electrochemical stability and Li wettability in an opposing way. Compounds with high Li content tend to have low reduction potential with poor lithium wettability. Target materials may have a "sweet spot" in terms of Li content, where all key properties are balanced in an optimal way.
Original languageEnglish
Article numbere202100357
Number of pages9
JournalBatteries and Supercaps
Issue number4
Early online date27 Jan 2022
Publication statusPublished - 7 Apr 2022


  • High-throughput screening
  • Anode coating
  • Garnet electrolyte
  • Li wettability


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