Structural Analysis and Li Migration Pathways in Ramsdellite Li2Ti3O7: A Theoretical Study

Mazharul M. Islam, Paul Heitjans, Thomas Bredow

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

Ramsdellite Li2Ti3O7, which is an interesting material both for lithium ion batteries and fundamental lithium diffusion studies, has been discussed as a possible one-dimensional Li-ion conductor in the literature. In order to shed light on the question of dimensionality of Li diffusion, a theoretical investigation has been performed at periodic density-functional theory level. The cation distribution and Li diffusion are investigated theoretically. Migration pathways along the crystallographic b direction and in the ac plane are compared. The calculated activation energies for both directions are similar. However, the potential energy landscape for Li migration within the ac plane is highly nonsymmetric with large energy differences between initial and final structures. This makes long-range migration in the ac plane kinetically less favorable than along the b direction.

Original languageEnglish
Pages (from-to)5-10
Number of pages6
JournalJournal of Physical Chemistry C
Volume120
Issue number1
Early online date23 Dec 2015
DOIs
Publication statusPublished - 14 Jan 2016

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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