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Microscopic Properties of Na and Li—A First Principle Study of Metal Battery Anode Materials

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dc.contributor Háskóli Íslands
dc.contributor University of Iceland
dc.contributor.author Gaissmaier, Daniel
dc.contributor.author Borg, Matthias
dc.contributor.author Fantauzzi, Donato
dc.contributor.author Jacob, Timo
dc.date.accessioned 2021-02-01T13:29:21Z
dc.date.available 2021-02-01T13:29:21Z
dc.date.issued 2020-01-21
dc.identifier.citation Gaissmaier, D., van den Borg, M., Fantauzzi, D., & Jacob, T. (2020). Microscopic Properties of Na and Li—A First Principle Study of Metal Battery Anode Materials. 13(4), 771-783. doi:https://doi.org/10.1002/cssc.201902860
dc.identifier.issn 1864-5631
dc.identifier.issn 1864-564X (eISSN)
dc.identifier.uri https://hdl.handle.net/20.500.11815/2437
dc.description Publisher's version (útgefin grein)
dc.description.abstract Using density functional theory, we studied the bulk and surface properties of Li and Na electrodes on an atomistic level. To get a better understanding of the initial stages of surface growth phenomena (and thus dendrite formation), various self-diffusion mechanisms were studied. For this purpose, dedicated diffusion pathways on the surfaces of Na and Li were investigated within the terrace-step-kink (TSK) model utilizing nudged elastic band calculations. We were able to prove that the mere investigation of terrace self-diffusion on the respective low-index surfaces does not provide a possible descriptor for dendritic growth. Finally, we provide an initial view of the surface growth behavior of both alkali metals as well as provide a basis for experimental investigations and theoretical long-scale kinetic Monte Carlo simulations.
dc.description.sponsorship This work was funded by the German Research Foundation (DFG) under Project ID 390874152 (POLiS Cluster of Excellence). Further, computational resources were provided by the state of Baden‐Württemberg through bwHPC and the German Science Foundation (DFG) under Grant No. INST 40/467‐1 FUGG.
dc.format.extent 771-783
dc.language.iso en
dc.publisher Wiley
dc.relation.ispartofseries ChemSusChem;13(4)
dc.rights info:eu-repo/semantics/openAccess
dc.subject Batteries
dc.subject Dendrite formation
dc.subject Density functional theory
dc.subject Metal electrode
dc.subject Surface chemistry
dc.subject Rafhlöður
dc.subject Rafskaut
dc.subject Efnafræði
dc.title Microscopic Properties of Na and Li—A First Principle Study of Metal Battery Anode Materials
dc.type info:eu-repo/semantics/article
dcterms.license This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
dc.description.version Peer Reviewed
dc.identifier.journal ChemSusChem
dc.identifier.doi 10.1002/cssc.201902860
dc.relation.url https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cssc.201902860
dc.contributor.department Raunvísindadeild (HÍ)
dc.contributor.department Faculty of Physical Sciences (UI)
dc.contributor.school Verkfræði- og náttúruvísindasvið (HÍ)
dc.contributor.school School of Engineering and Natural Sciences (UI)

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