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

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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 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.

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

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Article information


Submitted
13 Mar 2020
Accepted
31 Mar 2020
First published
31 Mar 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

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

C. Huang, C. Chang and E. Y. Li, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP04675E

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