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

Chun-Hao Huang; Chun-Chih Chang; Elise Y Li

doi:10.1039/c9cp04675e

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

Phys Chem Chem Phys. 2020 Jun 14;22(22):12389-12394. doi: 10.1039/c9cp04675e. Epub 2020 Apr 14.

Authors

Chun-Hao Huang¹, Chun-Chih Chang, Elise Y Li

Affiliation

¹ Department of Chemistry, National Taiwan Normal University, Taipei, 11677, Taiwan. eliseytli@ntnu.edu.tw.

PMID: 32285068
DOI: 10.1039/c9cp04675e

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 Li_xTiS₂(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.