Application of highly stretchable and conductive two-dimensional 1T VS2 and VSe2 as anode materials for Li-, Na- and Ca-ion storage

Mohammad Salavati, Timon Rabczuk

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The atomic structure of single layer transition metal-dichalcogenides (TMDs) like two-dimensional Vanadium dichalcogenides (VS2 and VSe2) with octahedral (1T) phase has attracted remarkable interest due to its excellent physical and chemical properties. In this work, we conduct density functional theory (DFT) simulations to study the applicability of 1T VS2 and VSe2 as anode materials for Al-, Mg-, Ca-, Na- or Li-ion batteries. To explore the application of 1T VS2 and VSe2 in rechargeable batteries, charge transfer efficiency, adsorption energy, open circuit voltage profile, stability, electronic conductivity and diffusion energy barrier were evaluated. The results revealed that, both 1T VS2 and VSe2 show highly promising performances as anode material for Li-, Ca- or Na-ions batteries, whereas the Al and Mg atoms are not favourable for the adsorption. Consequently, our first-principles analysis reveals that 1T VS2 and VSe2 have considerable charge capacities of 466 mAh/g and 257 mAh/g for Li-, Ca- or Na-ion storages, which is very promising for stretchable rechargeable batteries.

Original languageEnglish
Pages (from-to)360-367
Number of pages8
JournalComputational Materials Science
Volume160
DOIs
Publication statusPublished - 2019 Apr 1

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ion storage
Secondary batteries
Battery
electric batteries
Anodes
anodes
Ions
Adsorption
Vanadium
Energy barriers
Open circuit voltage
Voltage control
Chemical properties
Transition metals
Density functional theory
Charge transfer
Physical properties
Transition Layer
Atoms
adsorption

Keywords

  • 2D material
  • Anode
  • Batteries
  • First-principles
  • Vanadium dichalcogenides

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Application of highly stretchable and conductive two-dimensional 1T VS2 and VSe2 as anode materials for Li-, Na- and Ca-ion storage. / Salavati, Mohammad; Rabczuk, Timon.

In: Computational Materials Science, Vol. 160, 01.04.2019, p. 360-367.

Research output: Contribution to journalArticle

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