Lithium intercalation in TiO2 modifications

Gerhard Nuspl, Kazunari Yoshizawa, Tokio Yamabe

Research output: Contribution to journalArticle

133 Citations (Scopus)

Abstract

Lithium intercalation in anatase and TiO2 (B), a synthetic TiO2 polymorph, is analyzed from approximate crystal orbital calculations. As a consequence of lithium incorporation, weak Ti-Ti bonding interactions are formed in both compounds. These bonding interactions lead to one-dimensional zigzag chains in the frameworks of anatase and TiO2 (B). Extended Hückel calculations show that a small distortion of the anatase network is required to achieve Ti-Ti bonds, whereas such a distortion is not necessary in TiO2 (B).

Original languageEnglish
Pages (from-to)2529-2536
Number of pages8
JournalJournal of Materials Chemistry
Volume7
Issue number12
DOIs
Publication statusPublished - Jan 1 1997
Externally publishedYes

Fingerprint

Intercalation
Lithium
Titanium dioxide
Orbital calculations
Polymorphism
Crystals
titanium dioxide

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Chemistry

Cite this

Lithium intercalation in TiO2 modifications. / Nuspl, Gerhard; Yoshizawa, Kazunari; Yamabe, Tokio.

In: Journal of Materials Chemistry, Vol. 7, No. 12, 01.01.1997, p. 2529-2536.

Research output: Contribution to journalArticle

Nuspl, Gerhard ; Yoshizawa, Kazunari ; Yamabe, Tokio. / Lithium intercalation in TiO2 modifications. In: Journal of Materials Chemistry. 1997 ; Vol. 7, No. 12. pp. 2529-2536.
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