Defects and lithium migration in Li2CuO2

Abstract Li2CuO2 is an important candidate material as a cathode in lithium ion batteries. Atomistic simulation methods are used to investigate the defect processes, electronic structure and lithium migration mechanisms in Li2CuO2. Here we show that the lithium energy of migration via the vacancy me...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Apostolos Kordatos, Navaratnarajah Kuganathan, Nikolaos Kelaidis, Poobalasuntharam Iyngaran, Alexander Chroneos
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9fff6e2d896c4e7ca2241eefe836b2ac
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:9fff6e2d896c4e7ca2241eefe836b2ac
record_format	dspace
spelling	oai:doaj.org-article:9fff6e2d896c4e7ca2241eefe836b2ac2021-12-02T11:40:47ZDefects and lithium migration in Li2CuO210.1038/s41598-018-25239-52045-2322https://doaj.org/article/9fff6e2d896c4e7ca2241eefe836b2ac2018-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-25239-5https://doaj.org/toc/2045-2322Abstract Li2CuO2 is an important candidate material as a cathode in lithium ion batteries. Atomistic simulation methods are used to investigate the defect processes, electronic structure and lithium migration mechanisms in Li2CuO2. Here we show that the lithium energy of migration via the vacancy mechanism is very low, at 0.11 eV. The high lithium Frenkel energy (1.88 eV/defect) prompted the consideration of defect engineering strategies in order to increase the concentration of lithium vacancies that act as vehicles for the vacancy mediated lithium self-diffusion in Li2CuO2. It is shown that aluminium doping will significantly reduce the energy required to form a lithium vacancy from 1.88 eV to 0.97 eV for every aluminium introduced, however, it will also increase the migration energy barrier of lithium in the vicinity of the aluminium dopant to 0.22 eV. Still, the introduction of aluminium is favourable compared to the lithium Frenkel process. Other trivalent dopants considered herein require significantly higher solution energies, whereas their impact on the migration energy barrier was more pronounced. When considering the electronic structure of defective Li2CuO2, the presence of aluminium dopants results in the introduction of electronic states into the energy band gap. Therefore, doping with aluminium is an effective doping strategy to increase the concentration of lithium vacancies, with a minimal impact on the kinetics.Apostolos KordatosNavaratnarajah KuganathanNikolaos KelaidisPoobalasuntharam IyngaranAlexander ChroneosNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-7 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Apostolos Kordatos Navaratnarajah Kuganathan Nikolaos Kelaidis Poobalasuntharam Iyngaran Alexander Chroneos Defects and lithium migration in Li2CuO2
description	Abstract Li2CuO2 is an important candidate material as a cathode in lithium ion batteries. Atomistic simulation methods are used to investigate the defect processes, electronic structure and lithium migration mechanisms in Li2CuO2. Here we show that the lithium energy of migration via the vacancy mechanism is very low, at 0.11 eV. The high lithium Frenkel energy (1.88 eV/defect) prompted the consideration of defect engineering strategies in order to increase the concentration of lithium vacancies that act as vehicles for the vacancy mediated lithium self-diffusion in Li2CuO2. It is shown that aluminium doping will significantly reduce the energy required to form a lithium vacancy from 1.88 eV to 0.97 eV for every aluminium introduced, however, it will also increase the migration energy barrier of lithium in the vicinity of the aluminium dopant to 0.22 eV. Still, the introduction of aluminium is favourable compared to the lithium Frenkel process. Other trivalent dopants considered herein require significantly higher solution energies, whereas their impact on the migration energy barrier was more pronounced. When considering the electronic structure of defective Li2CuO2, the presence of aluminium dopants results in the introduction of electronic states into the energy band gap. Therefore, doping with aluminium is an effective doping strategy to increase the concentration of lithium vacancies, with a minimal impact on the kinetics.
format	article
author	Apostolos Kordatos Navaratnarajah Kuganathan Nikolaos Kelaidis Poobalasuntharam Iyngaran Alexander Chroneos
author_facet	Apostolos Kordatos Navaratnarajah Kuganathan Nikolaos Kelaidis Poobalasuntharam Iyngaran Alexander Chroneos
author_sort	Apostolos Kordatos
title	Defects and lithium migration in Li2CuO2
title_short	Defects and lithium migration in Li2CuO2
title_full	Defects and lithium migration in Li2CuO2
title_fullStr	Defects and lithium migration in Li2CuO2
title_full_unstemmed	Defects and lithium migration in Li2CuO2
title_sort	defects and lithium migration in li2cuo2
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/9fff6e2d896c4e7ca2241eefe836b2ac
work_keys_str_mv	AT apostoloskordatos defectsandlithiummigrationinli2cuo2 AT navaratnarajahkuganathan defectsandlithiummigrationinli2cuo2 AT nikolaoskelaidis defectsandlithiummigrationinli2cuo2 AT poobalasuntharamiyngaran defectsandlithiummigrationinli2cuo2 AT alexanderchroneos defectsandlithiummigrationinli2cuo2
_version_	1718395535325396992

Defects and lithium migration in Li2CuO2

Ejemplares similares