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

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.