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dc.contributor.authorLiu, Chencheng
dc.contributor.authorFruchtl, Herbert
dc.contributor.authorIrvine, John T. S.
dc.contributor.authorBuehl, Michael
dc.identifier.citationLiu , C , Fruchtl , H , Irvine , J T S & Buehl , M 2022 , ' Computational screening of anode coatings for garnet-type solid-state batteries ' , Batteries and Supercaps , vol. 5 , no. 4 , e202100357 .
dc.identifier.otherPURE: 277369551
dc.identifier.otherPURE UUID: 65a20783-cbd4-4526-a51a-4910ce91358d
dc.identifier.otherORCID: /0000-0002-8394-3359/work/105956196
dc.identifier.otherORCID: /0000-0002-1095-7143/work/105956318
dc.identifier.otherORCID: /0000-0001-6647-4266/work/105956406
dc.identifier.otherWOS: 000747588200001
dc.identifier.otherScopus: 85123767078
dc.descriptionFunding: C. L. thanks the Chinese Scholarship Council for funding. M. B. acknowledges support by the School of Chemistry and EaStCHEM. We also acknowledge support from The Faraday Institution Grant (FIRG031), New Approaches to processing of oxide solid state batteries.en
dc.description.abstractMaking 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.
dc.relation.ispartofBatteries and Supercapsen
dc.rightsCopyright © 2022 The Authors. Batteries & Supercaps published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.en
dc.subjectHigh-throughput screeningen
dc.subjectAnode coatingen
dc.subjectGarnet electrolyteen
dc.subjectLi wettabilityen
dc.subjectQD Chemistryen
dc.titleComputational screening of anode coatings for garnet-type solid-state batteriesen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews. Centre for Designer Quantum Materialsen
dc.description.statusPeer revieweden

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