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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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
Volume22
Issue number22
DOIs
Publication statusPublished - 2020 Jun 14

ASJC Scopus subject areas

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

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