Performance of WS 2 monolayers as a new family of anode materials for metal-ion (mg, Al and ca) batteries

G. Reza Vakili-Nezhaad, Ashish Gujrathi, Nabeel Al Rawahi, Mahnaz Mohammadi

Research output: Contribution to journalArticle

Abstract

We employed first-principle calculations to explore the possibility of using two-dimensional WS 2 monolayer, as an anode material for Mg, Ca and Al ion batteries. In this study, we systematically investigated Mg, Ca and Al atoms intercalation and diffusion on the WS 2 monolayer. The results show that all the studied metal atoms can be adsorbed on WS 2 monolayer and the calculated density of states display metallic character for M@WS 2 systems, which ensures good electronic conduction for using as battery electrodes. Study of the selected metals mobility indicates the low/moderate migration barriers on WS 2 , which confirm excellent cycling performance when acting as the battery electrode. In addition, Mg, Ca and Al are predicted to produce a voltage about 1.50, 1.63 and 3.13 V respectively and maximum capacity about 360.78, 326.09 and 531.58 mA h g −1 , respectively. Our results suggest that WS 2 monolayer can be employed as a promising anode material for the Mg, Ca and Al ion batteries with high power density and fast charge rates.

Original languageEnglish
Pages (from-to)114-121
Number of pages8
JournalMaterials Chemistry and Physics
Volume230
DOIs
Publication statusPublished - May 15 2019

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Metal ions
electric batteries
Monolayers
metal ions
Anodes
anodes
Metals
Ions
Atoms
Electrodes
electrodes
Intercalation
intercalation
metals
atoms
radiant flux density
ions
conduction
cycles
Electric potential

Keywords

  • Anode materials
  • DFT study
  • Metal ion-batteries
  • WS2 monolayers

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Performance of WS 2 monolayers as a new family of anode materials for metal-ion (mg, Al and ca) batteries . / Vakili-Nezhaad, G. Reza; Gujrathi, Ashish; Al Rawahi, Nabeel; Mohammadi, Mahnaz.

In: Materials Chemistry and Physics, Vol. 230, 15.05.2019, p. 114-121.

Research output: Contribution to journalArticle

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AU - Al Rawahi, Nabeel

AU - Mohammadi, Mahnaz

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AB - We employed first-principle calculations to explore the possibility of using two-dimensional WS 2 monolayer, as an anode material for Mg, Ca and Al ion batteries. In this study, we systematically investigated Mg, Ca and Al atoms intercalation and diffusion on the WS 2 monolayer. The results show that all the studied metal atoms can be adsorbed on WS 2 monolayer and the calculated density of states display metallic character for M@WS 2 systems, which ensures good electronic conduction for using as battery electrodes. Study of the selected metals mobility indicates the low/moderate migration barriers on WS 2 , which confirm excellent cycling performance when acting as the battery electrode. In addition, Mg, Ca and Al are predicted to produce a voltage about 1.50, 1.63 and 3.13 V respectively and maximum capacity about 360.78, 326.09 and 531.58 mA h g −1 , respectively. Our results suggest that WS 2 monolayer can be employed as a promising anode material for the Mg, Ca and Al ion batteries with high power density and fast charge rates.

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