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A computational exploration of the 1D TiS2(en) nanostructure for lithium ion batteries
Chun-Hao Huang1, Chun-Chih Chang, Elise Y Li
1Department of Chemistry, National Taiwan Normal University, Taipei, 11677, Taiwan. eliseytli@ntnu.edu.tw.
Physical Chemistry Chemical Physics : PCCP
|April 15, 2020
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.

