Chen, H., Dawson, J.A. and Harding, J.H. (2014) Effects of cationic substitution on structural defects in layered cathode materials LiNiO2. Journal of Materials Chemistry A, 2 (21). 7988 - 7996. ISSN 2050-7488
Abstract
The electrochemical properties of layered rock salt cathode materials are strongly influenced by defects. The three most common defects in LiNiO2-based compounds, namely extra Ni, Li–Ni anti-site and oxygen vacancy defects have been investigated. The calculated defect formation energies are very low in LiNiO2, consistent with the difficulty in synthesizing stoichiometric defect-free LiNiO2. A systematic study is conducted to examine the effect of Co, Mn and Al substitution on defect formation. It is shown that the presence of Ni2+ in the Li layer can be rationalized using ideas of superexchange interactions. In addition, a correlation between oxygen vacancy formation energy and oxygen charge is noted. This explains the better thermal stability obtained by early transition metal or Al substitutions.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2014 The Author(s). This is an Open Access article distributed under the terms of the Creative Commons Attribution Licence (http://creativecommons.org/licenses/by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Funding Information: | Funder Grant number EPSRC EP/G005001/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 20 Jun 2014 13:08 |
Last Modified: | 20 Jun 2014 13:08 |
Published Version: | http://dx.doi.org/10.1039/c4ta00637b |
Status: | Published |
Publisher: | RSC Publishing |
Refereed: | Yes |
Identification Number: | 10.1039/c4ta00637b |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:79459 |