A computational exploration of the 1D TiS2(en) nanostructure for lithium ion batteries. Issue 22 (14th April 2020)

• Record Type: Journal Article
• Authors: Huang, Chun-Hao; Chang, Chun-Chih; Li, Elise Y.
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 22(2020)
• Page Start: 12389
• Page End: 12394
• Publication Date: 2020-04-14
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp04675e
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The tailored nanostructure of TiS2 (en) is expected to facilitate 1D diffusion of Li ions. 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 x TiS2 (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.