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 M. Gujarathi, Nabeel Al Rawahi, Mahnaz Mohammadi*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

44 Citations (Scopus)


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
Publication statusPublished - May 15 2019


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

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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