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dc.contributor.authorRøe, Ingeborg Treu
dc.contributor.authorSchnell, Sondre Kvalvåg
dc.date.accessioned2021-04-28T08:05:49Z
dc.date.available2021-04-28T08:05:49Z
dc.date.created2021-04-26T10:36:13Z
dc.date.issued2021
dc.identifier.issn2050-7488
dc.identifier.urihttps://hdl.handle.net/11250/2740063
dc.description.abstractDendrite growth on the lithium metal anode still obstructs a widespread commercialization of high energy density lithium metal batteries. In this work, we investigate how the crystal structure of the copper foil current collector influences the morphology of the lithium anode and the mobility of lithium on the anode using density functional theory and molecular dynamics simulations. We have developed an adaptive Common Neighbour Analysis, surface adaptive Common Neighbour Analysis, that provide insights into the surface crystal structure of the lithium anode and its impact on the surface diffusion barrier of lithium. The surface diffusion barrier is in turn used as an descriptor for dendrite formation. Our analyses reveal that the mobility of lithium on the anode is drastically enhanced when the lithium anode inherits the close-packed fcc crystal structure of the copper foil current collector; the surface diffusion barrier is reduced by more than six times compared to a copper-free lithium anode. However, the large lattice mismatch between lithium and copper creates vacancies and disorder in the lithium anode, which reduce the mobility of lithium. The results provide an atomistic explanation for the lithium dendrite growth observed on copper current collectors as well as a guideline to find alternate anode current collectors that can reduce the formation of dendrites.en_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.titleSlow surface diffusion on Cu substrates in Li metal batteriesen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.source.journalJournal of Materials Chemistry Aen_US
dc.identifier.doi10.1039/D1TA02300D
dc.identifier.cristin1906366
dc.description.localcode© 2021. Locked until 20.4.2022 due to copyright restrictions. This is the authors' accepted and refereed manuscript to the article. The final authenticated version is available online at: https://doi.org/10.1039/D1TA02300Den_US
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