Lithium transport investigation in LixFeSiO4: a promising cathode material

Detalhes bibliográficos
Autor(a) principal: Araujo, Rafael B.
Data de Publicação: 2013
Outros Autores: Scheicher, Ralph H., Almeida, J. Souza de, Silva, A. Ferreira da, Ahuja, Rajeev
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/16005
Resumo: Texto completo: acesso restrito. p. 9–13
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spelling Araujo, Rafael B.Scheicher, Ralph H.Almeida, J. Souza deSilva, A. Ferreira daAhuja, RajeevAraujo, Rafael B.Scheicher, Ralph H.Almeida, J. Souza deSilva, A. Ferreira daAhuja, Rajeev2014-09-09T16:11:33Z20130038-1098http://repositorio.ufba.br/ri/handle/ri/16005v. 173Texto completo: acesso restrito. p. 9–13In this paper we investigate lithium mobility in both Li2FeSiO4 and its half-lithiated state LiFeSiO4 considering an orthorhombic crystal structure. We find that the calculated activation energy of Li+ ions hopping between adjacent equilibrium sites predicts two least hindered diffusion pathways in both materials. One of them is along the [100] direction characterizing an ionic diffusion in a straight line and the other follows a zig-zag way between the Fe–Si–O layers. We also show that diffusion of Li+ ions in the half-lithiated structure follows the same behavior as in the lithiated structure. As a whole, the activation energies for the investigated compounds present a greater value compared with the activation energies in currently used materials such as LiFePO4. The results were calculated in the framework of density functional theory in conjunction with the climbing image nudged elastic band method. The Hubbard term was added to the Kohn–Sham Hamiltonian to overcome the delocalization problem of d electrons. Furthermore, the diffusion coefficients were calculated for both structures considering temperatures ranging from 300 to 700 K.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2014-04-24T11:45:11Z No. of bitstreams: 1 1-s2.0-S0038109813003980-main.pdf: 1815989 bytes, checksum: 3302ca9b24c6c49c0ead602012f07e74 (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2014-09-09T16:11:33Z (GMT) No. of bitstreams: 1 1-s2.0-S0038109813003980-main.pdf: 1815989 bytes, checksum: 3302ca9b24c6c49c0ead602012f07e74 (MD5)Made available in DSpace on 2014-09-09T16:11:33Z (GMT). No. of bitstreams: 1 1-s2.0-S0038109813003980-main.pdf: 1815989 bytes, checksum: 3302ca9b24c6c49c0ead602012f07e74 (MD5) Previous issue date: 2013http://dx.doi.org/10.1016/j.ssc.2013.08.025reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAA. Lithium-ion battery materialD. Ionic diffusion propertiesD. Electronic propertiesLithium transport investigation in LixFeSiO4: a promising cathode materialSolid State Communicationsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINAL1-s2.0-S0038109813003980-main.pdf1-s2.0-S0038109813003980-main.pdfapplication/pdf1815989https://repositorio.ufba.br/bitstream/ri/16005/1/1-s2.0-S0038109813003980-main.pdf3302ca9b24c6c49c0ead602012f07e74MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/16005/2/license.txt0d4b811ef71182510d2015daa7c8a900MD52TEXT1-s2.0-S0038109813003980-main.pdf.txt1-s2.0-S0038109813003980-main.pdf.txtExtracted texttext/plain24754https://repositorio.ufba.br/bitstream/ri/16005/3/1-s2.0-S0038109813003980-main.pdf.txt53dcba74df1e6a6c2abc0d75212888f4MD53ri/160052022-08-08 13:17:31.838oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-08-08T16:17:31Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Lithium transport investigation in LixFeSiO4: a promising cathode material
dc.title.alternative.pt_BR.fl_str_mv Solid State Communications
title Lithium transport investigation in LixFeSiO4: a promising cathode material
spellingShingle Lithium transport investigation in LixFeSiO4: a promising cathode material
Araujo, Rafael B.
A. Lithium-ion battery material
D. Ionic diffusion properties
D. Electronic properties
title_short Lithium transport investigation in LixFeSiO4: a promising cathode material
title_full Lithium transport investigation in LixFeSiO4: a promising cathode material
title_fullStr Lithium transport investigation in LixFeSiO4: a promising cathode material
title_full_unstemmed Lithium transport investigation in LixFeSiO4: a promising cathode material
title_sort Lithium transport investigation in LixFeSiO4: a promising cathode material
author Araujo, Rafael B.
author_facet Araujo, Rafael B.
Scheicher, Ralph H.
Almeida, J. Souza de
Silva, A. Ferreira da
Ahuja, Rajeev
author_role author
author2 Scheicher, Ralph H.
Almeida, J. Souza de
Silva, A. Ferreira da
Ahuja, Rajeev
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Araujo, Rafael B.
Scheicher, Ralph H.
Almeida, J. Souza de
Silva, A. Ferreira da
Ahuja, Rajeev
Araujo, Rafael B.
Scheicher, Ralph H.
Almeida, J. Souza de
Silva, A. Ferreira da
Ahuja, Rajeev
dc.subject.por.fl_str_mv A. Lithium-ion battery material
D. Ionic diffusion properties
D. Electronic properties
topic A. Lithium-ion battery material
D. Ionic diffusion properties
D. Electronic properties
description Texto completo: acesso restrito. p. 9–13
publishDate 2013
dc.date.issued.fl_str_mv 2013
dc.date.accessioned.fl_str_mv 2014-09-09T16:11:33Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/16005
dc.identifier.issn.none.fl_str_mv 0038-1098
dc.identifier.number.pt_BR.fl_str_mv v. 173
identifier_str_mv 0038-1098
v. 173
url http://repositorio.ufba.br/ri/handle/ri/16005
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1016/j.ssc.2013.08.025
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
instacron:UFBA
instname_str Universidade Federal da Bahia (UFBA)
instacron_str UFBA
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reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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