Structural Analysis and Li Migration Pathways in Ramsdellite Li₂Ti₃O₇

A Theoretical Study

authored by

Mazharul M. Islam, Paul Heitjans, Thomas Bredow

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.

Organisation(s)

Center for Solid State Chemistry and New Materials (ZFM)
Institute of Physical Chemistry and Electrochemistry

External Organisation(s)

University of Bonn

Type

Article

Journal

Journal of Physical Chemistry C

Volume

120

Pages

5-10

No. of pages

6

ISSN

1932-7447

Publication date

14.01.2016

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials, General Energy, Physical and Theoretical Chemistry, Surfaces, Coatings and Films

Sustainable Development Goals

SDG 7 - Affordable and Clean Energy

Electronic version(s)

https://doi.org/10.1021/acs.jpcc.5b07942 (Access: Closed)