Effects of lithium on the electronic properties of porous Ge as anode material for batteries.
Li-ion batteries
density functional theory
electronic properties
porous germanium
transition state
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
05 Dec 2020
05 Dec 2020
Historique:
received:
21
01
2020
revised:
10
07
2020
accepted:
28
08
2020
pubmed:
17
9
2020
medline:
17
9
2020
entrez:
16
9
2020
Statut:
ppublish
Résumé
Recently, the need of improvement of energy storage has led to the development of Lithium batteries with porous materials as electrodes. Porous Germanium (pGe) has shown promise for the development of new generation Li-ion batteries due to its excellent electronic, and chemical properties, however, the effect of lithium in its properties has not been studied extensively. In this contribution, the effect of surface and interstitial Li on the electronic properties of pGe was studied using a first-principles density functional theory scheme. The porous structures were modeled by removing columns of atoms in the [001] direction and the surface dangling bonds were passivated with H atoms, and then replaced with Li atoms. Also, the effect of a single interstitial Li in the Ge was analyzed. The transition state and the diffusion barrier of the Li in the Ge structure were studied using a quadratic synchronous transit scheme.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2653-2662Informations de copyright
© 2020 Wiley Periodicals LLC.
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