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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/140758
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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 Técnicas2025-09-29T10:15:15Zoai: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:34982025-09-29 10:15:15.42CONICET 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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13.070432 |