A computational exploration of the 1D TiS2(en) nanostructure for lithium ion batteries

Chun Hao Huang, Chun Chih Chang, Elise Y. Li

    Research output: Contribution to journalArticlepeer-review


    First-principles investigations on 1D TiS2(en) are performed to evaluate its potential as an electrode for lithium ion batteries. The intercalation of lithium ions into LixTiS2(en) follows the Rüdorff model and the lithium ions are predicted to diffuse along the one-dimensional axis of the TiS2(en) nanostructure with a small diffusion barrier of 0.27 eV.

    Original languageEnglish
    Pages (from-to)12389-12394
    Number of pages6
    JournalPhysical Chemistry Chemical Physics
    Issue number22
    Publication statusPublished - 2020 Jun 14

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry


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