Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system

Autores
Gavilán Arriazu, Edgardo Maximiliano; Pinto, Oscar Alejandro; López de Mishima, Beatriz A.; Barraco Diaz, Daniel Eugenio; Oviedo, Oscar Alejandro; Leiva, Ezequiel Pedro M.
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
To delve deeper into the kinetics involved in the staging phenomena of lithium insertion into graphite, it is necessary to develop theoretical models that emulate the physical phenomenon involved. In the present work kinetic Monte Carlo simulations are used to carry out a thorough analysis of the Li-ion graphite system, with the twofold aim of providing atomistic support for interpretations based on several experimental electrochemical techniques commonly used in the laboratory and of making theoretical predictions for future experimental work. Cyclic voltammograms and chronoamperometric transients are obtained, and diffusion coefficients and exchange current densities are calculated at different Li loadings of graphite. These results are compared with selected experimental data from the literature. In this way, there emerge details that cannot be observed in ordinary experiments due to methodological/instrumental limitations. For example, it is found that chronoamperometric responses are different for intercalation and deintercalation, the latter being a faster process. The reason why these phenomena are different is revealed, supporting and widening experimental assumptions. The present results also suggest that the intrinsic hysteresis observed in experimental work (and in simulations) is due to kinetic factors.
Fil: Gavilán Arriazu, Edgardo Maximiliano. 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: 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: López de Mishima, Beatriz A.. 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: 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: 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: 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
CHRONOPOTENTIOMETRY
DIFFUSION COEFFICIENT
EXCHANGE CURRENT DENSITY
KINETIC MONTE CARLO
LI-ION INSERTION IN GRAPHITE
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:11336/140758
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/140758
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite systemGavilán Arriazu, Edgardo MaximilianoPinto, Oscar AlejandroLópez de Mishima, Beatriz A.Barraco Diaz, Daniel EugenioOviedo, Oscar AlejandroLeiva, Ezequiel Pedro M.CHRONOPOTENTIOMETRYDIFFUSION COEFFICIENTEXCHANGE CURRENT DENSITYKINETIC MONTE CARLOLI-ION INSERTION IN GRAPHITEhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1To delve deeper into the kinetics involved in the staging phenomena of lithium insertion into graphite, it is necessary to develop theoretical models that emulate the physical phenomenon involved. In the present work kinetic Monte Carlo simulations are used to carry out a thorough analysis of the Li-ion graphite system, with the twofold aim of providing atomistic support for interpretations based on several experimental electrochemical techniques commonly used in the laboratory and of making theoretical predictions for future experimental work. Cyclic voltammograms and chronoamperometric transients are obtained, and diffusion coefficients and exchange current densities are calculated at different Li loadings of graphite. These results are compared with selected experimental data from the literature. In this way, there emerge details that cannot be observed in ordinary experiments due to methodological/instrumental limitations. For example, it is found that chronoamperometric responses are different for intercalation and deintercalation, the latter being a faster process. The reason why these phenomena are different is revealed, supporting and widening experimental assumptions. The present results also suggest that the intrinsic hysteresis observed in experimental work (and in simulations) is due to kinetic factors.Fil: Gavilán Arriazu, Edgardo Maximiliano. 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: 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: López de Mishima, Beatriz A.. 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: 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: 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: 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 Ltd2019-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/140758Gavilán Arriazu, Edgardo Maximiliano; Pinto, Oscar Alejandro; López de Mishima, Beatriz A.; Barraco Diaz, Daniel Eugenio; Oviedo, Oscar Alejandro; et al.; Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 331; 135439; 12-2019; 1-530013-4686CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.electacta.2019.135439info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0013468619323114info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:45:28Zoai:ri.conicet.gov.ar:11336/140758instacron: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 11:45:28.866CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system
title Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system
spellingShingle Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system
Gavilán Arriazu, Edgardo Maximiliano
CHRONOPOTENTIOMETRY
DIFFUSION COEFFICIENT
EXCHANGE CURRENT DENSITY
KINETIC MONTE CARLO
LI-ION INSERTION IN GRAPHITE
title_short Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system
title_full Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system
title_fullStr Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system
title_full_unstemmed Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system
title_sort Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system
dc.creator.none.fl_str_mv Gavilán Arriazu, Edgardo Maximiliano
Pinto, Oscar Alejandro
López de Mishima, Beatriz A.
Barraco Diaz, Daniel Eugenio
Oviedo, Oscar Alejandro
Leiva, Ezequiel Pedro M.
author Gavilán Arriazu, Edgardo Maximiliano
author_facet Gavilán Arriazu, Edgardo Maximiliano
Pinto, Oscar Alejandro
López de Mishima, Beatriz A.
Barraco Diaz, Daniel Eugenio
Oviedo, Oscar Alejandro
Leiva, Ezequiel Pedro M.
author_role author
author2 Pinto, Oscar Alejandro
López de Mishima, Beatriz A.
Barraco Diaz, Daniel Eugenio
Oviedo, Oscar Alejandro
Leiva, Ezequiel Pedro M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv CHRONOPOTENTIOMETRY
DIFFUSION COEFFICIENT
EXCHANGE CURRENT DENSITY
KINETIC MONTE CARLO
LI-ION INSERTION IN GRAPHITE
topic CHRONOPOTENTIOMETRY
DIFFUSION COEFFICIENT
EXCHANGE CURRENT DENSITY
KINETIC MONTE CARLO
LI-ION INSERTION IN GRAPHITE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv To delve deeper into the kinetics involved in the staging phenomena of lithium insertion into graphite, it is necessary to develop theoretical models that emulate the physical phenomenon involved. In the present work kinetic Monte Carlo simulations are used to carry out a thorough analysis of the Li-ion graphite system, with the twofold aim of providing atomistic support for interpretations based on several experimental electrochemical techniques commonly used in the laboratory and of making theoretical predictions for future experimental work. Cyclic voltammograms and chronoamperometric transients are obtained, and diffusion coefficients and exchange current densities are calculated at different Li loadings of graphite. These results are compared with selected experimental data from the literature. In this way, there emerge details that cannot be observed in ordinary experiments due to methodological/instrumental limitations. For example, it is found that chronoamperometric responses are different for intercalation and deintercalation, the latter being a faster process. The reason why these phenomena are different is revealed, supporting and widening experimental assumptions. The present results also suggest that the intrinsic hysteresis observed in experimental work (and in simulations) is due to kinetic factors.
Fil: Gavilán Arriazu, Edgardo Maximiliano. 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: 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: López de Mishima, Beatriz A.. 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: 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: 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: 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 To delve deeper into the kinetics involved in the staging phenomena of lithium insertion into graphite, it is necessary to develop theoretical models that emulate the physical phenomenon involved. In the present work kinetic Monte Carlo simulations are used to carry out a thorough analysis of the Li-ion graphite system, with the twofold aim of providing atomistic support for interpretations based on several experimental electrochemical techniques commonly used in the laboratory and of making theoretical predictions for future experimental work. Cyclic voltammograms and chronoamperometric transients are obtained, and diffusion coefficients and exchange current densities are calculated at different Li loadings of graphite. These results are compared with selected experimental data from the literature. In this way, there emerge details that cannot be observed in ordinary experiments due to methodological/instrumental limitations. For example, it is found that chronoamperometric responses are different for intercalation and deintercalation, the latter being a faster process. The reason why these phenomena are different is revealed, supporting and widening experimental assumptions. The present results also suggest that the intrinsic hysteresis observed in experimental work (and in simulations) is due to kinetic factors.
publishDate 2019
dc.date.none.fl_str_mv 2019-12
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/11336/140758
Gavilán Arriazu, Edgardo Maximiliano; Pinto, Oscar Alejandro; López de Mishima, Beatriz A.; Barraco Diaz, Daniel Eugenio; Oviedo, Oscar Alejandro; et al.; Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 331; 135439; 12-2019; 1-53
0013-4686
CONICET Digital
CONICET
url http://hdl.handle.net/11336/140758
identifier_str_mv Gavilán Arriazu, Edgardo Maximiliano; Pinto, Oscar Alejandro; López de Mishima, Beatriz A.; Barraco Diaz, Daniel Eugenio; Oviedo, Oscar Alejandro; et al.; Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 331; 135439; 12-2019; 1-53
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/doi/10.1016/j.electacta.2019.135439
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0013468619323114
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
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score 13.199325

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