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Compactness of the Lithium Peroxide Thin Film Formed in Li-O-2 Batteries and Its Link to the Charge Transport Mechanism: Insights from Stochastic Simulations

Abstract : We simulated the discharge process of Li-O-2 batteries and the growth of Li2O2 thin films at the mesoscale with a novel kinetic Monte Carlo model, which combined a stochastic description of mass transport and detailed elementary reaction kinetics. The simulation results show that the ordering of the Li2O2 thin film is determined by the interplay between diffusion and reaction kinetics. Due to the fast reaction kinetics on the catalyst, the Li2O2 formed in the presence of catalyst (cat-CNF) shows a low degree of ordering and is more likely to be amorphous. Moreover, the mobility of the LiO2 ion pair, which depends largely on the nature of the electrolyte, also impacts the homogeneity of the compactness of the Li2O2 thin film. These results are of high importance for understanding the role of the catalyst and reaction kinetics in Li-O-2 batteries.
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https://hal-u-picardie.archives-ouvertes.fr/hal-03611048
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Soumis le : mercredi 16 mars 2022 - 18:18:14
Dernière modification le : mardi 27 septembre 2022 - 04:10:05

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Alejandro A. Franco, Yinghui Yin, Ruijie Zhao, Yue Deng. Compactness of the Lithium Peroxide Thin Film Formed in Li-O-2 Batteries and Its Link to the Charge Transport Mechanism: Insights from Stochastic Simulations. Journal of Physical Chemistry Letters, American Chemical Society, 2017, 8 (3), pp.599-604. ⟨10.1021/acs.jpclett.6b02732⟩. ⟨hal-03611048⟩

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