Compactness of the Lithium Peroxide Thin Film Formed in Li–O2 Batteries and Its Link to the Charge Transport Mechanism: Insights from Stochastic Simulations

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• 作者：Yinghui Yin ; Ruijie Zhao ; Yue Deng ; Alejandro A. Franco
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2017
• 出版时间：February 2, 2017
• 年：2017
• 卷：8
• 期：3
• 页码：599-604
• 全文大小：439K
• ISSN：1948-7185

文摘

We simulated the discharge process of Li–O₂ 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–O₂ batteries.