First-Principles Study of Sodium Intercalation in Crystalline Nax Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2017-12

AUTHORS

Unai Arrieta, Nebil A. Katcho, Oier Arcelus, Javier Carrasco

ABSTRACT

The search for Si-based anodes capable of undergoing low volume changes during electrochemical operation in rechargeable batteries is ample and active. Here we focus on crystalline Si24, a recently discovered open-cage allotrope of silicon, to thoroughly investigate its electrochemical performance using density functional theory calculations. In particular, we examine the phase stability of Na x Si24 along the whole composition range (0 ≤ x ≤ 4), volume and voltage changes during the (de)sodiation process, and sodium ion mobility. We show that Na x Si24 forms a solid solution with minimal volume changes. Yet sodium diffusion is predicted to be insufficiently fast for facile kinetics of Na-ion intake. Considering these advantages and limitations, we discuss the potential usefulness of Si24 as anode material for Na-ion batteries. More... »

PAGES

5350

Journal

TITLE

Scientific Reports

ISSUE

1

VOLUME

7

Author Affiliations

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/s41598-017-05629-x

DOI

http://dx.doi.org/10.1038/s41598-017-05629-x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1090553733

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/28706264


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