Molecular dynamics simulations of Li insertion in a nanocrystalline V 2O5 thin film cathode

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Abstract

The behavior of lithium ion diffusion from an electrolyte into a polycrystalline layered cathode has been studied using molecular dynamics computer simulations. Lithium silicate glass was the model solid electrolyte while the cathode was a nanocrystalline vanadia with amorphous V 2O5 intergranular films (IGF) between the crystals. Nanosized V2O5 crystals were aligned with their (001) planes parallel to electrolyte/cathode interface, rotated 90° from each other around this interface's normal in order to present two different orientations between the crystal planes for lithium intercalation via the amorphous vanadia IGF. A series of nanocrystalline vanadia cathodes with different IGF thicknesses was simulated to examine the effects of the IGF thickness on lithium transport into the cathodes. Results showed preferential diffusion of Li from the electrolyte into the amorphous vanadia IGF, with some of those Li diffusing into the crystalline V22O5 from the IGF. Results also snowed easier lithium diffusion from the IGF into the V 2O5 crystal along the (010) direction than along the (100) direction. Additionally, an optimum IGF thickness of 2.5-3.0 nm is suggested as being neither too thick to decrease the capacity of the cathode nor too thin to impede the transport of lithium from glassy electrolyte into the cathode.

Original languageEnglish
Pages (from-to)A364-A369
JournalJournal of the Electrochemical Society
Volume152
Issue number2
DOIs
Publication statusPublished - Mar 17 2005

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

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