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Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo. / Gavilán-Arriazu, ; Mercer, Michael; Pinto et al.
In: Journal of The Electrochemical Society, Vol. 167, No. 1, 013533, 19.12.2019.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Gavilán-Arriazu, , Mercer, M, Pinto, Oviedo, O, Barraco, D, Hoster, H & Leiva, E 2019, 'Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo', Journal of The Electrochemical Society, vol. 167, no. 1, 013533. https://doi.org/10.1149/2.0332001JES

APA

Gavilán-Arriazu, Mercer, M., Pinto, Oviedo, O., Barraco, D., Hoster, H., & Leiva, E. (2019). Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo. Journal of The Electrochemical Society, 167(1), Article 013533. https://doi.org/10.1149/2.0332001JES

Vancouver

Gavilán-Arriazu , Mercer M, Pinto, Oviedo O, Barraco D, Hoster H et al. Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo. Journal of The Electrochemical Society. 2019 Dec 19;167(1):013533. doi: 10.1149/2.0332001JES

Author

Gavilán-Arriazu, ; Mercer, Michael ; Pinto et al. / Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo. In: Journal of The Electrochemical Society. 2019 ; Vol. 167, No. 1.

Bibtex

@article{c8aa67a8993e4a60b35c0be96c2a329c,
title = "Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo",
abstract = "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. ",
keywords = "Batteries - Lithium, graphite, Lithium ion battery, monte carlo simulation",
author = "Gavil{\'a}n-Arriazu and Michael Mercer and Pinto and Oscar Oviedo and Daniel Barraco and Harry Hoster and Ezequiel Leiva",
year = "2019",
month = dec,
day = "19",
doi = "10.1149/2.0332001JES",
language = "English",
volume = "167",
journal = "Journal of The Electrochemical Society",
issn = "0013-4651",
publisher = "Electrochemical Society, Inc.",
number = "1",

}

RIS

TY - JOUR

T1 - Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo

AU - Gavilán-Arriazu,

AU - Mercer, Michael

AU - Pinto,

AU - Oviedo, Oscar

AU - Barraco, Daniel

AU - Hoster, Harry

AU - Leiva, Ezequiel

PY - 2019/12/19

Y1 - 2019/12/19

N2 - 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.

AB - 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.

KW - Batteries - Lithium

KW - graphite

KW - Lithium ion battery

KW - monte carlo simulation

U2 - 10.1149/2.0332001JES

DO - 10.1149/2.0332001JES

M3 - Journal article

VL - 167

JO - Journal of The Electrochemical Society

JF - Journal of The Electrochemical Society

SN - 0013-4651

IS - 1

M1 - 013533

ER -