Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo
- Autores
- Gavilán Arriazu, Edgardo Maximiliano; Mercer, Michael; Pinto, Oscar Alejandro; Oviedo, Oscar Alejandro; Barraco Diaz, Daniel Eugenio; Hoster, Harry Ernst; Leiva, Ezequiel Pedro M.
- Año de publicación
- 2019
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The effect of temperature on the kinetics of electrochemical insertion/removal of lithium in graphite is analyzed by kinetic Monte Carlo methods. Different electrochemical techniques are simulated at different temperatures and responses are compared with experimental results. Simulated voltammograms show, similarly to experiment, how the behavior of the system becomes closer to equilibrium as temperature increases. Calculated chronoamperometric profiles show a different qualitative behavior in the current at different temperatures, especially in the Cottrell representation peaks, explained in terms of the relative importance of diffusive versus charge transfer processes at different temperatures. Results at room temperature are in good agreement with experiment, and we further evaluate trends at elevated temperature that have not yet been described in experimental or theoretical works. Exchange current densities for different degrees of lithium intercalation at different temperatures are predicted using potentiostatic simulations, showing an Arrhenius-type relationship. The dependence of the exchange current on electrolyte composition is simulated by investigating the effect of different activation energy barriers at different temperatures. The influence of temperature on diffusion coefficients as a function of lithiation fraction in graphite is simulated and related to Arrhenius plots, explaining the experimentally observed changes in diffusion phenomena with lithium composition and temperature.
Fil: Gavilán Arriazu, Edgardo Maximiliano. 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 Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; Argentina
Fil: Mercer, Michael. Centre National de la Recherche Scientifique; Francia. Lancaster University. Department of Chemistry; Reino Unido. ALISTORE European Research Institute; Francia. The Faraday Institution; Reino Unido
Fil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina
Fil: Oviedo, Oscar Alejandro. 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: 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Hoster, Harry Ernst. Centre National de la Recherche Scientifique; Francia. Lancaster University. Department of Chemistry; Reino Unido. ALISTORE European Research Institute; Francia. The Faraday Institution; Reino Unido
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. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; Argentina - Materia
-
TEMPERATURE
KINETICS
ELECTROCHIMICAL
INSERTION - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/124291
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Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte CarloGavilán Arriazu, Edgardo MaximilianoMercer, MichaelPinto, Oscar AlejandroOviedo, Oscar AlejandroBarraco Diaz, Daniel EugenioHoster, Harry ErnstLeiva, Ezequiel Pedro M.TEMPERATUREKINETICSELECTROCHIMICALINSERTIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The effect of temperature on the kinetics of electrochemical insertion/removal of lithium in graphite is analyzed by kinetic Monte Carlo methods. Different electrochemical techniques are simulated at different temperatures and responses are compared with experimental results. Simulated voltammograms show, similarly to experiment, how the behavior of the system becomes closer to equilibrium as temperature increases. Calculated chronoamperometric profiles show a different qualitative behavior in the current at different temperatures, especially in the Cottrell representation peaks, explained in terms of the relative importance of diffusive versus charge transfer processes at different temperatures. Results at room temperature are in good agreement with experiment, and we further evaluate trends at elevated temperature that have not yet been described in experimental or theoretical works. Exchange current densities for different degrees of lithium intercalation at different temperatures are predicted using potentiostatic simulations, showing an Arrhenius-type relationship. The dependence of the exchange current on electrolyte composition is simulated by investigating the effect of different activation energy barriers at different temperatures. The influence of temperature on diffusion coefficients as a function of lithiation fraction in graphite is simulated and related to Arrhenius plots, explaining the experimentally observed changes in diffusion phenomena with lithium composition and temperature.Fil: Gavilán Arriazu, Edgardo Maximiliano. 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 Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; ArgentinaFil: Mercer, Michael. Centre National de la Recherche Scientifique; Francia. Lancaster University. Department of Chemistry; Reino Unido. ALISTORE European Research Institute; Francia. The Faraday Institution; Reino UnidoFil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; ArgentinaFil: Oviedo, Oscar Alejandro. 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: 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Hoster, Harry Ernst. Centre National de la Recherche Scientifique; Francia. Lancaster University. Department of Chemistry; Reino Unido. ALISTORE European Research Institute; Francia. The Faraday Institution; Reino UnidoFil: 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. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; ArgentinaElectrochemical Society2019-12-19info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/124291Gavilán Arriazu, Edgardo Maximiliano; Mercer, Michael; Pinto, Oscar Alejandro; Oviedo, Oscar Alejandro; Barraco Diaz, Daniel Eugenio; et al.; Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo; Electrochemical Society; Journal of the Electrochemical Society; 167; 1; 19-12-2019; 1-11; 0135330013-4651CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1149/2.0332001JESinfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1149/2.0332001JESinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:51:05Zoai:ri.conicet.gov.ar:11336/124291instacron: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 09:51:05.899CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo |
title |
Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo |
spellingShingle |
Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo Gavilán Arriazu, Edgardo Maximiliano TEMPERATURE KINETICS ELECTROCHIMICAL INSERTION |
title_short |
Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo |
title_full |
Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo |
title_fullStr |
Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo |
title_full_unstemmed |
Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo |
title_sort |
Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo |
dc.creator.none.fl_str_mv |
Gavilán Arriazu, Edgardo Maximiliano Mercer, Michael Pinto, Oscar Alejandro Oviedo, Oscar Alejandro Barraco Diaz, Daniel Eugenio Hoster, Harry Ernst Leiva, Ezequiel Pedro M. |
author |
Gavilán Arriazu, Edgardo Maximiliano |
author_facet |
Gavilán Arriazu, Edgardo Maximiliano Mercer, Michael Pinto, Oscar Alejandro Oviedo, Oscar Alejandro Barraco Diaz, Daniel Eugenio Hoster, Harry Ernst Leiva, Ezequiel Pedro M. |
author_role |
author |
author2 |
Mercer, Michael Pinto, Oscar Alejandro Oviedo, Oscar Alejandro Barraco Diaz, Daniel Eugenio Hoster, Harry Ernst Leiva, Ezequiel Pedro M. |
author2_role |
author author author author author author |
dc.subject.none.fl_str_mv |
TEMPERATURE KINETICS ELECTROCHIMICAL INSERTION |
topic |
TEMPERATURE KINETICS ELECTROCHIMICAL INSERTION |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
The effect of temperature on the kinetics of electrochemical insertion/removal of lithium in graphite is analyzed by kinetic Monte Carlo methods. Different electrochemical techniques are simulated at different temperatures and responses are compared with experimental results. Simulated voltammograms show, similarly to experiment, how the behavior of the system becomes closer to equilibrium as temperature increases. Calculated chronoamperometric profiles show a different qualitative behavior in the current at different temperatures, especially in the Cottrell representation peaks, explained in terms of the relative importance of diffusive versus charge transfer processes at different temperatures. Results at room temperature are in good agreement with experiment, and we further evaluate trends at elevated temperature that have not yet been described in experimental or theoretical works. Exchange current densities for different degrees of lithium intercalation at different temperatures are predicted using potentiostatic simulations, showing an Arrhenius-type relationship. The dependence of the exchange current on electrolyte composition is simulated by investigating the effect of different activation energy barriers at different temperatures. The influence of temperature on diffusion coefficients as a function of lithiation fraction in graphite is simulated and related to Arrhenius plots, explaining the experimentally observed changes in diffusion phenomena with lithium composition and temperature. Fil: Gavilán Arriazu, Edgardo Maximiliano. 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 Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; Argentina Fil: Mercer, Michael. Centre National de la Recherche Scientifique; Francia. Lancaster University. Department of Chemistry; Reino Unido. ALISTORE European Research Institute; Francia. The Faraday Institution; Reino Unido Fil: Pinto, Oscar Alejandro. Universidad Nacional de Santiago del Estero. Instituto de Bionanotecnología del Noa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Bionanotecnología del Noa; Argentina Fil: Oviedo, Oscar Alejandro. 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: 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina Fil: Hoster, Harry Ernst. Centre National de la Recherche Scientifique; Francia. Lancaster University. Department of Chemistry; Reino Unido. ALISTORE European Research Institute; Francia. The Faraday Institution; Reino Unido 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. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; Argentina |
description |
The effect of temperature on the kinetics of electrochemical insertion/removal of lithium in graphite is analyzed by kinetic Monte Carlo methods. Different electrochemical techniques are simulated at different temperatures and responses are compared with experimental results. Simulated voltammograms show, similarly to experiment, how the behavior of the system becomes closer to equilibrium as temperature increases. Calculated chronoamperometric profiles show a different qualitative behavior in the current at different temperatures, especially in the Cottrell representation peaks, explained in terms of the relative importance of diffusive versus charge transfer processes at different temperatures. Results at room temperature are in good agreement with experiment, and we further evaluate trends at elevated temperature that have not yet been described in experimental or theoretical works. Exchange current densities for different degrees of lithium intercalation at different temperatures are predicted using potentiostatic simulations, showing an Arrhenius-type relationship. The dependence of the exchange current on electrolyte composition is simulated by investigating the effect of different activation energy barriers at different temperatures. The influence of temperature on diffusion coefficients as a function of lithiation fraction in graphite is simulated and related to Arrhenius plots, explaining the experimentally observed changes in diffusion phenomena with lithium composition and temperature. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-12-19 |
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/11336/124291 Gavilán Arriazu, Edgardo Maximiliano; Mercer, Michael; Pinto, Oscar Alejandro; Oviedo, Oscar Alejandro; Barraco Diaz, Daniel Eugenio; et al.; Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo; Electrochemical Society; Journal of the Electrochemical Society; 167; 1; 19-12-2019; 1-11; 013533 0013-4651 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/124291 |
identifier_str_mv |
Gavilán Arriazu, Edgardo Maximiliano; Mercer, Michael; Pinto, Oscar Alejandro; Oviedo, Oscar Alejandro; Barraco Diaz, Daniel Eugenio; et al.; Effect of temperature on the kinetics of electrochemical insertion of li-ions into a graphite electrode studied by kinetic Monte Carlo; Electrochemical Society; Journal of the Electrochemical Society; 167; 1; 19-12-2019; 1-11; 013533 0013-4651 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1149/2.0332001JES info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1149/2.0332001JES |
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 |
dc.publisher.none.fl_str_mv |
Electrochemical Society |
publisher.none.fl_str_mv |
Electrochemical Society |
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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1844613572363026432 |
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13.070432 |