3D Li Diffusion in c-LixTiS2 (x = 0.69 and 0.75): A Theoretical Study

Mazharul M. Islam, Thomas Bredow

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2 Citations (SciVal)


Lithium diffusion in the spinel type cubic titanium disulphide (c-LixTiS2, x = 0.69 and 0.75) is investigated theoretically with periodic density-functional theory (DFT) method. The calculated unit cell length and bond distances for a series of LixTiS2 (0 < x < 1) compounds are in agreement with the experimental data, with the maximum deviation of +0.06% for the lattice parameter and -1.2% for the bond length. In agreement with Vegard's law, the unit cell length a is an almost linear function of x. The calculated average intercalation potentials for the series LixTiS2 (0 < x < 1) range between 1.6 to 1.9 V which is in the range of experimental findings. Competing pathways for Li diffusion in c-LixTiS2 (x = 0.69 and 0.75) are investigated using the climbing-image Nudged-Elastic-Band (cNEB) approach. Li+ ions can migrate along the '100' and '110' directions suggesting that Li+ diffusion in c-LixTiS2 is three-dimensional (3D). The calculated activation energy values for the considered migration pathways show that Li+ diffusion along the '100' directions is more preferable that that along the '110' directions.

Original languageEnglish
Pages (from-to)1265-1274
Number of pages10
JournalZeitschrift fur Physikalische Chemie
Issue number9
Early online date26 Jun 2015
Publication statusPublished - 28 Sept 2015


  • Activation Energy
  • cNEB Method
  • Delithiation
  • DFT
  • Intercalation Potential
  • Li Intercalation
  • Li Ion Diffusion
  • Lithium Titanium Disulphide
  • Point Defects

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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