Dynamics of the lithiation and sodiation of silicon allotropes

From the bulk to the surface

Asma Marzouk, Fernando A. Soto, Juan Carlos Burgos, Perla B. Balbuena, Fadwa El-Mellouhi

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

This work investigates two silicon allotropes, Si24-4c and Si24-8c as anode materials for LIBs and NIBs that have the potential to meet the challenging properties of cost, electronic conductivity, and lifetime. Density Functional Theory and Ab-initio Molecular Dynamics studies of the silicon allotropes’ surfaces provide new insights into the most probable surface chemistries, lithiation, sodiation, initial stages of SEI formation, saturation limit of the allotrope and ionic diffusion. These Si allotropes, considered as promising anode materials, are characterized by a small volume expansion after a full ionic insertion which favors the stability of the capacity. The ionic diffusion analysis for the migration pathways of the Li and Na-ions reveal that the Na-ion diffuses better within the allotrope Si24-4c. However, the allotrope Si24-8c is found to be most appropriate for Li-ion regarding diffusion barrier and specific capacity.

Original languageEnglish
Pages (from-to)A1644-A1650
JournalJournal of the Electrochemical Society
Volume164
Issue number7
DOIs
Publication statusPublished - 1 Jan 2017

Fingerprint

Silicon
ionic diffusion
Ions
Anodes
silicon
anodes
ions
Diffusion barriers
Surface chemistry
Density functional theory
Molecular dynamics
insertion
chemistry
molecular dynamics
density functional theory
costs
saturation
life (durability)
conductivity
expansion

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

Cite this

Dynamics of the lithiation and sodiation of silicon allotropes : From the bulk to the surface. / Marzouk, Asma; Soto, Fernando A.; Burgos, Juan Carlos; Balbuena, Perla B.; El-Mellouhi, Fadwa.

In: Journal of the Electrochemical Society, Vol. 164, No. 7, 01.01.2017, p. A1644-A1650.

Research output: Contribution to journalArticle

Marzouk, Asma ; Soto, Fernando A. ; Burgos, Juan Carlos ; Balbuena, Perla B. ; El-Mellouhi, Fadwa. / Dynamics of the lithiation and sodiation of silicon allotropes : From the bulk to the surface. In: Journal of the Electrochemical Society. 2017 ; Vol. 164, No. 7. pp. A1644-A1650.
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