Understanding the Solution-Phase Catalysis Process inside the Li-O Battery Using Redox Mediator─Butylated Hydroxytoluene.

The redox mediators help prevent cathode passivation and promote the formation and decomposition of LiO within the electrolyte of the battery. Understanding the mechanistic properties of the soluble catalyst from an atomic level is crucial for developing an all-in-one multifunctional soluble catalyst for Li-O batteries. With the help of density functional theory and atom-centered density matrix propagation molecular dynamics simulations, we report how butylated hydroxytoluene (BHT), an experimentally reported soluble catalyst, mediates the stabilization of reactive intermediates and the mechanism behind the formation and decomposition of LiO.