Issue 11, 2008

Surface structures and crystal morphologies of LiFePO4: relevance to electrochemical behaviour

Abstract

Advanced simulation techniques are used to provide atomic-scale insight into the surface structures and crystal morphologies of the lithium battery cathode material LiFePO4. Relaxed surface structures and energies are reported for 19 low index planes. The calculated equilibrium morphology takes on a rounded, isometric appearance, with {010}, {201}, {011}, and {100} faces prominent. Almost all of the low energy surfaces are lithium-deficient relative to the bulk lattice, requiring Li vacancies at the surface. The calculated growth morphology exhibits the {010}, {100} and {101} faces, with an elongated hexagonal prism-like shape; this morphology is more consistent with experimentally observed LiFePO4 particles. The exposure of the (010) surface in our calculated equilibrium and growth morphologies is significant since it is normal to the most facile pathway for lithium ion conduction (along the [010] channel), and hence important for the reversible insertion/de-insertion of lithium ions. SEM images of plate-like crystallites from hydrothermal synthesis are also simulated by our methods, and exhibit large (010) faces.

Graphical abstract: Surface structures and crystal morphologies of LiFePO4: relevance to electrochemical behaviour

Supplementary files

Article information

Article type
Paper
Submitted
16 Oct 2007
Accepted
03 Jan 2008
First published
31 Jan 2008

J. Mater. Chem., 2008,18, 1209-1215

Surface structures and crystal morphologies of LiFePO4: relevance to electrochemical behaviour

C. A. J. Fisher and M. S. Islam, J. Mater. Chem., 2008, 18, 1209 DOI: 10.1039/B715935H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Spotlight

Advertisements