First-Principles Calculations of Graphene-WS2 Nanoribbons As Electrode Material for Magnesium-Ion Batteries

Mahnaz Mohammadi, G. Reza Vakili-Nezhaad*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Three-dimensional (3D) heterostructures show potential application as electrode materials in rechargeable batteries because of their appropriate electronic and energy storage properties. Herein, by employing density functional theory calculations, we consider performance of 3D graphene–WS2 nanoribbon (3DGW) hybrid structures as electrode materials for Mg-ion batteries. It is found that graphene can increase the Mg adsorption energies on the 3DGW surface with respect to the WS2 nanoribbon which can improve cycling stability. The calculated activation barrier of Mg diffusion on the 3DGW surface in the range of 0.47 eV and 0.51 eV, the average open-circuit voltage 0.86 V as well as the metallic conductivity of Mg@3DGW ensured excellent kinetic properties and electronic conduction of 3DGW for use as battery electrodes. The above findings confirmed that the 3DGW is a very promising electrode material for Mg rechargeable ion batteries.

Original languageEnglish
Pages (from-to)978-984
Number of pages7
JournalJournal of Electronic Materials
Issue number3
Publication statusPublished - Mar 2022


  • First-principles calculations
  • graphene-WS2 nanoribbons
  • magnesium-ion batteries

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Chemistry


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