Li-air batteries have attracted interest as energy storage devices due to their high energy and power density. Li-air batteries are expected to revolutionize the automobile industry (for use in electric and hybrid vehicles) and electrochemical energy storage systems by surpassing the energy capacities of conventional Li-ion batteries. However, the practical implementation of Li-air batteries is still hindered by many challenges, such as low cyclic performance and high charging voltage,

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... from oxygen transport limitations, electrolyte degradation, and the formation of irreversible reduction products. Therefore, various methodologies have been attempted to mitigate the issues causing performance degradation of Li-air batteries. Among myriad studies, theoretical and numerical modeling are powerful tools for describing and investigating the chemical reactions, reactive ion transportation, and electrical performance of batteries. Herein, we review the various multi-physics/scale models used to provide mechanistic insights into processes in Li-air batteries and relate these to overall battery performance. First, continuum-based models describing ion transport, pore blocking phenomena, and reduction product precipitation are presented. Next, atomistic modeling-based studies that provide an understanding of the reaction mechanisms in oxygen evolution reaction (OER) and oxygen reduction reaction (ORR), as well as ion-ion interactions in the electrolyte, are described.