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) |