Energetics of silica lithiation and its applications to lithium ion batteries

Autores
Lener, German; Otero, Manuel; Barraco Diaz, Daniel Eugenio; Leiva, Ezequiel Pedro M.
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Silica based materials are important candidates as anodes for lithium ion batteries due to their high specific capacity, low production and material cost and abundance in the earth crust. Silica lithiation leads to reversible and irreversible reactions to produce silicon, lithium oxide and lithium silicates. The final composition of these products confers a variety of electrochemical performances, particularly concerning their specific capacity and stability/cyclability of the electrodes. Knowledge on the thermochemistry of these reactions is relevant to analyze the thermodynamic stability and potential occurrence of the different phases. In this work, the free energy of reaction for the lithiation of silica is calculated for different products. The present first principles studies indicate that the formation of products is a highly exothermic and endergonic process in all cases. In the case of SiO2 lithiation, the free energy shows that the reaction to form Li2Si2O5 is highly exothermic, having the greatest probability of formation. The lithiation potentials and stability of different products are analyzed in the context of experimental results from the literature.
Fil: Lener, German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Otero, Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Barraco Diaz, Daniel Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
DFT
FREE ENERGY
LITHIATION POTENTIAL
LITHIUM BATTERY
SIO2 ELECTRODE
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/64770
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/64770
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Energetics of silica lithiation and its applications to lithium ion batteriesLener, GermanOtero, ManuelBarraco Diaz, Daniel EugenioLeiva, Ezequiel Pedro M.DFTFREE ENERGYLITHIATION POTENTIALLITHIUM BATTERYSIO2 ELECTRODEhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Silica based materials are important candidates as anodes for lithium ion batteries due to their high specific capacity, low production and material cost and abundance in the earth crust. Silica lithiation leads to reversible and irreversible reactions to produce silicon, lithium oxide and lithium silicates. The final composition of these products confers a variety of electrochemical performances, particularly concerning their specific capacity and stability/cyclability of the electrodes. Knowledge on the thermochemistry of these reactions is relevant to analyze the thermodynamic stability and potential occurrence of the different phases. In this work, the free energy of reaction for the lithiation of silica is calculated for different products. The present first principles studies indicate that the formation of products is a highly exothermic and endergonic process in all cases. In the case of SiO2 lithiation, the free energy shows that the reaction to form Li2Si2O5 is highly exothermic, having the greatest probability of formation. The lithiation potentials and stability of different products are analyzed in the context of experimental results from the literature.Fil: Lener, German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Otero, Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Barraco Diaz, Daniel Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaPergamon-Elsevier Science Ltd2018-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/64770Lener, German; Otero, Manuel; Barraco Diaz, Daniel Eugenio; Leiva, Ezequiel Pedro M.; Energetics of silica lithiation and its applications to lithium ion batteries; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 259; 1-2018; 1053-10580013-4686CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S001346861732248Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.electacta.2017.10.126info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:39:01Zoai:ri.conicet.gov.ar:11336/64770instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:39:01.865CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Energetics of silica lithiation and its applications to lithium ion batteries
title Energetics of silica lithiation and its applications to lithium ion batteries
spellingShingle Energetics of silica lithiation and its applications to lithium ion batteries
Lener, German
DFT
FREE ENERGY
LITHIATION POTENTIAL
LITHIUM BATTERY
SIO2 ELECTRODE
title_short Energetics of silica lithiation and its applications to lithium ion batteries
title_full Energetics of silica lithiation and its applications to lithium ion batteries
title_fullStr Energetics of silica lithiation and its applications to lithium ion batteries
title_full_unstemmed Energetics of silica lithiation and its applications to lithium ion batteries
title_sort Energetics of silica lithiation and its applications to lithium ion batteries
dc.creator.none.fl_str_mv Lener, German
Otero, Manuel
Barraco Diaz, Daniel Eugenio
Leiva, Ezequiel Pedro M.
author Lener, German
author_facet Lener, German
Otero, Manuel
Barraco Diaz, Daniel Eugenio
Leiva, Ezequiel Pedro M.
author_role author
author2 Otero, Manuel
Barraco Diaz, Daniel Eugenio
Leiva, Ezequiel Pedro M.
author2_role author
author
author
dc.subject.none.fl_str_mv DFT
FREE ENERGY
LITHIATION POTENTIAL
LITHIUM BATTERY
SIO2 ELECTRODE
topic DFT
FREE ENERGY
LITHIATION POTENTIAL
LITHIUM BATTERY
SIO2 ELECTRODE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Silica based materials are important candidates as anodes for lithium ion batteries due to their high specific capacity, low production and material cost and abundance in the earth crust. Silica lithiation leads to reversible and irreversible reactions to produce silicon, lithium oxide and lithium silicates. The final composition of these products confers a variety of electrochemical performances, particularly concerning their specific capacity and stability/cyclability of the electrodes. Knowledge on the thermochemistry of these reactions is relevant to analyze the thermodynamic stability and potential occurrence of the different phases. In this work, the free energy of reaction for the lithiation of silica is calculated for different products. The present first principles studies indicate that the formation of products is a highly exothermic and endergonic process in all cases. In the case of SiO2 lithiation, the free energy shows that the reaction to form Li2Si2O5 is highly exothermic, having the greatest probability of formation. The lithiation potentials and stability of different products are analyzed in the context of experimental results from the literature.
Fil: Lener, German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Otero, Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Barraco Diaz, Daniel Eugenio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Leiva, Ezequiel Pedro M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description Silica based materials are important candidates as anodes for lithium ion batteries due to their high specific capacity, low production and material cost and abundance in the earth crust. Silica lithiation leads to reversible and irreversible reactions to produce silicon, lithium oxide and lithium silicates. The final composition of these products confers a variety of electrochemical performances, particularly concerning their specific capacity and stability/cyclability of the electrodes. Knowledge on the thermochemistry of these reactions is relevant to analyze the thermodynamic stability and potential occurrence of the different phases. In this work, the free energy of reaction for the lithiation of silica is calculated for different products. The present first principles studies indicate that the formation of products is a highly exothermic and endergonic process in all cases. In the case of SiO2 lithiation, the free energy shows that the reaction to form Li2Si2O5 is highly exothermic, having the greatest probability of formation. The lithiation potentials and stability of different products are analyzed in the context of experimental results from the literature.
publishDate 2018
dc.date.none.fl_str_mv 2018-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/64770
Lener, German; Otero, Manuel; Barraco Diaz, Daniel Eugenio; Leiva, Ezequiel Pedro M.; Energetics of silica lithiation and its applications to lithium ion batteries; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 259; 1-2018; 1053-1058
0013-4686
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64770
identifier_str_mv Lener, German; Otero, Manuel; Barraco Diaz, Daniel Eugenio; Leiva, Ezequiel Pedro M.; Energetics of silica lithiation and its applications to lithium ion batteries; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 259; 1-2018; 1053-1058
0013-4686
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S001346861732248X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.electacta.2017.10.126
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1844614414433517568
score 13.070432

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