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

UN SDGs

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

SDG 7 Affordable and Clean Energy

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1039/c9cp04675e

Cite this

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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 R{\"u}dorff 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.",

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