Structural Analysis and Li Migration Pathways in Ramsdellite Li₂Ti₃O₇

A Theoretical Study

verfasst von

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.

Organisationseinheit(en)

ZFM - Zentrum für Festkörperchemie und Neue Materialien
Institut für Physikalische Chemie und Elektrochemie

Externe Organisation(en)

Rheinische Friedrich-Wilhelms-Universität Bonn

Typ

Artikel

Journal

Journal of Physical Chemistry C

Band

120

Seiten

5-10

Anzahl der Seiten

6

ISSN

1932-7447

Publikationsdatum

14.01.2016

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Elektronische, optische und magnetische Materialien, Allgemeine Energie, Physikalische und Theoretische Chemie, Oberflächen, Beschichtungen und Folien

Ziele für nachhaltige Entwicklung

SDG 7 – Erschwingliche und saubere Energie

Elektronische Version(en)

https://doi.org/10.1021/acs.jpcc.5b07942 (Zugang: Geschlossen)