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

Lookup NU author(s): Dr James DawsonORCiD

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


Abstract

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

URL: https://doi.org/10.1039/c4ta00637b

DOI: 10.1039/c4ta00637b


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Funding

Funder referenceFunder name
EP/F067496
EP/G005001/1

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