title: Compactness of the Lithium Peroxide Thin Film Formed in Li-O2Batteries and Its Link to the Charge Transport Mechanism: Insights from Stochastic Simulations.
abstract: We simulated the discharge process of Li-O2batteries and the growth of Li2O2thin 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 Li2O2thin film is determined by the interplay between diffusion and reaction kinetics. Due to the fast reaction kinetics on the catalyst, the Li2O2formed 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 LiO2ion pair, which depends largely on the nature of the electrolyte, also impacts the homogeneity of the compactness of the Li2O2thin film. These results are of high importance for understanding the role of the catalyst and reaction kinetics in Li-O2batteries.
authors.affiliation: Laboratoire de Réactivité et Chimie des Solides (LRCS), Université de Picardie Jules Verne and CNRS, UMR 7314 , 33 rue St. Leu, 80039 Amiens, France.|Réseau sur le Stockage Electrochimique de l'Energie (RS2E), CNRS FR3459 , 80039 Amiens, France.
authors.forename: Yinghui
authors.initials: Y
authors.lastname: Yin
authors.affiliation: Laboratoire de Réactivité et Chimie des Solides (LRCS), Université de Picardie Jules Verne and CNRS, UMR 7314 , 33 rue St. Leu, 80039 Amiens, France.|Réseau sur le Stockage Electrochimique de l'Energie (RS2E), CNRS FR3459 , 80039 Amiens, France.
authors.forename: Ruijie
authors.initials: R
authors.lastname: Zhao
authors.affiliation: Laboratoire de Réactivité et Chimie des Solides (LRCS), Université de Picardie Jules Verne and CNRS, UMR 7314 , 33 rue St. Leu, 80039 Amiens, France.|Réseau sur le Stockage Electrochimique de l'Energie (RS2E), CNRS FR3459 , 80039 Amiens, France.|ALISTORE European Research Institute, CNRS FR3104 , 80039 Amiens, France.
authors.forename: Yue
authors.initials: Y
authors.lastname: Deng
authors.affiliation: Laboratoire de Réactivité et Chimie des Solides (LRCS), Université de Picardie Jules Verne and CNRS, UMR 7314 , 33 rue St. Leu, 80039 Amiens, France.|Réseau sur le Stockage Electrochimique de l'Energie (RS2E), CNRS FR3459 , 80039 Amiens, France.|ALISTORE European Research Institute, CNRS FR3104 , 80039 Amiens, France.|Institut Universitaire de France , 103 Boulevard Saint-Michel, 75005 Paris, France.
authors.forename: Alejandro A
authors.identifier: http://orcid.org/0000-0001-7362-7849
authors.initials: AA
authors.lastname: Franco