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Effects of cationic substitution on structural defects in layered cathode materials LiNiO2

Lookup NU author(s): Dr James DawsonORCiD



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


The electrochemical properties of layered rock salt cathode materials are strongly influenced by defects. The three most common defects in LiNiO 2-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. This journal is © the Partner Organisations 2014.

Publication metadata

Author(s): Chen H, Dawson JA, Harding JH

Publication type: Article

Publication status: Published

Journal: Journal of Materials Chemistry A

Year: 2014

Volume: 2

Issue: 21

Pages: 7988-7996

Print publication date: 07/06/2014

Online publication date: 08/04/2014

Acceptance date: 05/04/2014

Date deposited: 15/01/2020

ISSN (print): 2050-7488

ISSN (electronic): 2050-7496

Publisher: Royal Society of Chemistry


DOI: 10.1039/c4ta00637b


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