A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite

Autores
Perassi, Eduardo Marcelo; Leiva, Ezequiel Pedro M.
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Intercalation compounds play a fundamental role to increase the capabilities of electrochemical cells to store energy. A new computational model is developed to calculate the intercalation entropy and enthalpy in electrochemical intercalation compounds. The new methodology is applied to the intercalation of lithium ions into graphite, finding a good agreement with experimental measurements. The main features of the experimental data are correctly reproduced, including the step in the intercalation entropy and enthalpy for the stage II to stage I transition.
Fil: Perassi, Eduardo Marcelo. 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
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
Entropy
Graphite
Intercalation
Lattice-Gas
Lithium-Ion Battery
Monte Carlo
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/52600
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/52600
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphitePerassi, Eduardo MarceloLeiva, Ezequiel Pedro M.EntropyGraphiteIntercalationLattice-GasLithium-Ion BatteryMonte Carlohttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Intercalation compounds play a fundamental role to increase the capabilities of electrochemical cells to store energy. A new computational model is developed to calculate the intercalation entropy and enthalpy in electrochemical intercalation compounds. The new methodology is applied to the intercalation of lithium ions into graphite, finding a good agreement with experimental measurements. The main features of the experimental data are correctly reproduced, including the step in the intercalation entropy and enthalpy for the stage II to stage I transition.Fil: Perassi, Eduardo Marcelo. 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; 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; ArgentinaElsevier Science Inc2016-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/52600Perassi, Eduardo Marcelo; Leiva, Ezequiel Pedro M.; A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite; Elsevier Science Inc; Electrochemistry Communications; 65; 4-2016; 48-521388-2481CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S138824811630011Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.elecom.2016.02.003info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:20:12Zoai:ri.conicet.gov.ar:11336/52600instacron: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:34982025-10-22 11:20:12.696CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
title A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
spellingShingle A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
Perassi, Eduardo Marcelo
Entropy
Graphite
Intercalation
Lattice-Gas
Lithium-Ion Battery
Monte Carlo
title_short A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
title_full A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
title_fullStr A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
title_full_unstemmed A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
title_sort A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite
dc.creator.none.fl_str_mv Perassi, Eduardo Marcelo
Leiva, Ezequiel Pedro M.
author Perassi, Eduardo Marcelo
author_facet Perassi, Eduardo Marcelo
Leiva, Ezequiel Pedro M.
author_role author
author2 Leiva, Ezequiel Pedro M.
author2_role author
dc.subject.none.fl_str_mv Entropy
Graphite
Intercalation
Lattice-Gas
Lithium-Ion Battery
Monte Carlo
topic Entropy
Graphite
Intercalation
Lattice-Gas
Lithium-Ion Battery
Monte Carlo
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Intercalation compounds play a fundamental role to increase the capabilities of electrochemical cells to store energy. A new computational model is developed to calculate the intercalation entropy and enthalpy in electrochemical intercalation compounds. The new methodology is applied to the intercalation of lithium ions into graphite, finding a good agreement with experimental measurements. The main features of the experimental data are correctly reproduced, including the step in the intercalation entropy and enthalpy for the stage II to stage I transition.
Fil: Perassi, Eduardo Marcelo. 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
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 Intercalation compounds play a fundamental role to increase the capabilities of electrochemical cells to store energy. A new computational model is developed to calculate the intercalation entropy and enthalpy in electrochemical intercalation compounds. The new methodology is applied to the intercalation of lithium ions into graphite, finding a good agreement with experimental measurements. The main features of the experimental data are correctly reproduced, including the step in the intercalation entropy and enthalpy for the stage II to stage I transition.
publishDate 2016
dc.date.none.fl_str_mv 2016-04
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/11336/52600
Perassi, Eduardo Marcelo; Leiva, Ezequiel Pedro M.; A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite; Elsevier Science Inc; Electrochemistry Communications; 65; 4-2016; 48-52
1388-2481
CONICET Digital
CONICET
url http://hdl.handle.net/11336/52600
identifier_str_mv Perassi, Eduardo Marcelo; Leiva, Ezequiel Pedro M.; A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite; Elsevier Science Inc; Electrochemistry Communications; 65; 4-2016; 48-52
1388-2481
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://www.sciencedirect.com/science/article/pii/S138824811630011X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.elecom.2016.02.003
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science Inc
publisher.none.fl_str_mv Elsevier Science Inc
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
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score 13.229304

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