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

Gaissmaier, Daniel; Borg, Matthias; Fantauzzi, Donato; Jacob, Timo

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.

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Verlagsausgabe §
DOI: 10.5445/IR/1000105617
Veröffentlicht am 15.06.2020
Originalveröffentlichung
DOI: 10.1002/cssc.201902860
Scopus
Zitationen: 2
Web of Science
Zitationen: 2
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Post Lithium Storage (POLiS)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 21.02.2020
Sprache Englisch
Identifikator ISSN: 1864-5631, 1864-564X
KITopen-ID: 1000105617
HGF-Programm 37.01.01 (POF III, LK 01)
Fundamentals and Materials
Erschienen in ChemSusChem
Band 13
Heft 4
Seiten 771-783
Vorab online veröffentlicht am 05.12.2019
Nachgewiesen in Scopus
Web of Science
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