Computational Screening of Anode Coatings for Garnet‐Type Solid‐State Batteries. Issue 4 (27th January 2022)

• Record Type: Journal Article
• Authors: Liu, Chencheng; Früchtl, Herbert; Irvine, John T. S.; Bühl, Michael
• Is Part Of: Batteries & supercaps. Volume 5:Issue 4(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-01-27
• Subjects: anode coating -- garnet electrolyte -- high-throughput screening -- Li wettability; Electrochemistry -- Periodicals; Electrodes -- Periodicals; Electric batteries -- Periodicals; 621.31242
• DOI: 10.1002/batt.202100357
• Languages: English
• ISSNs: 2566-6223

Abstract

Abstract: Making use of a large materials database of DFT‐derived structures and energies, we applied a high‐throughput computational screening framework to identify lithium‐containing oxides as potential anode coatings for lithium (Li) 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 (Li3 BO3, LiAlO2, Li5 AlO4, Li4 SiO4, Li8 SiO6, Li4 TiO4, Li8 TiO6, Li6 Zr2 O7, Li2 HfO3 and Li6 Hf2 O7 ) 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. Abstract : Identifying the best candidates : The performance of garnet‐type solid‐state batteries can be improved by applying an additional layer at the anode side to decrease interfacial resistance. Here, we combine a high‐throughput framework with DFT calculations to identify new promising anode coating candidates.