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

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

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

2 Citations (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 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.

Original language	English
Pages (from-to)	12389-12394
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	22
Issue number	22
DOIs	https://doi.org/10.1039/c9cp04675e
Publication status	Published - 2020 Jun 14

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1039/c9cp04675e

Cite this

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