Jump to main content
Jump to site search

Issue 45, 2016
Previous Article Next Article

Adsorption and diffusion of Li with S on pristine and defected graphene

Author affiliations

Abstract

Li–S batteries are the promising high energy density alternative to current rechargeable battery technologies, particularly since it has been shown that the use of graphene, nanotubes and other nanostructured carbons in the cathode can improve the cyclability. We explore the microscopic interactions between LinS and graphene and diffusion of Li ions through pristine and defected graphene in the presence of S using first-principles methods. The introduction of Li weakens the interaction of atomic S with graphene, increasing the height of adsorbed S and leading to the formation of LinS clusters. These LinS clusters are adsorbed accompanied by charge transfer to the graphene. We find that double vacancies in the graphene are sufficient to allow Li ions to pass through the graphene plane. This is impeded in the presence of S due to the binding of Li to LinS clusters, but still can happen for larger clusters. The electronic properties confirm the excellent conductivity of pristine and defected graphene cathodes in contact with LinS clusters.

Graphical abstract: Adsorption and diffusion of Li with S on pristine and defected graphene

Back to tab navigation

Supplementary files

Publication details

The article was received on 18 Jul 2016, accepted on 24 Oct 2016 and first published on 24 Oct 2016


Article type: Paper
DOI: 10.1039/C6CP04984B
Phys. Chem. Chem. Phys., 2016,18, 31268-31276
  • Open access: Creative Commons BY license
  •   Request permissions

    Adsorption and diffusion of Li with S on pristine and defected graphene

    Z. Liang, X. Fan, D. J. Singh and W. T. Zheng, Phys. Chem. Chem. Phys., 2016, 18, 31268
    DOI: 10.1039/C6CP04984B

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements