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

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.

SUBMITTER: Gaissmaier D

PROVIDER: S-EPMC7065241 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

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

Gaissmaier Daniel D van den Borg Matthias M Fantauzzi Donato D Jacob Timo T

ChemSusChem 20200121 4

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 inv ...[more]

PMID: 31804761

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