Defect chemistry and Li-ion diffusion in Li2RuO3
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Published version
Author(s)
Kuganathan, Navaratnarajah
Kordatos, Apostolos
Chroneos, Alexander
Type
Journal Article
Abstract
Layered Li2RuO3 is an important candidate cathode material in rechargeable lithium ion batteries because of its novel anionic redox process and high reversible capacity. Atomistic scale simulations are used to calculate the intrinsic defect process, favourable dopants and migration energies of lithium ion diffusions together with migration paths in Li2RuO3. The Li Frenkel is calculated to be the most favourable intrinsic defect type. The cation anti-site defect, in which Li and Ru ions exchange their positions is 1.89 eV/defect suggesting that this defect would be observed at high temperatures. Long range vacancy assisted lithium diffusion paths were calculated and it is confirmed that the lowest overall activation energy (0.73 eV) migration path is along the ab plane. Trivalent dopants (Al3+, Co3+, Sc3+, In3+, Y3+, Gd3+ and La3+) were considered to create additional Li in Li2RuO3. Here we show that Al3+ or Co3+ are the ideal dopants and this is in agreement with the experimental studies reported on Co3+ doping in Li2RuO3.
Date Issued
2019-01-24
Date Acceptance
2018-11-22
Citation
Scientific Reports, 2019, 9
ISSN
2045-2322
Publisher
Nature Publishing Group
Journal / Book Title
Scientific Reports
Volume
9
Copyright Statement
© The Author(s) 2019. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Cre-ative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not per-mitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
Subjects
Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
HIGH-CAPACITY
ELECTROCHEMICAL PERFORMANCE
LITHIUM TRANSPORT
CATHODE
LI2FESIO4
SIMULATION
BATTERIES
PROGRAM
Publication Status
Published
Article Number
ARTN 550