Ricerc@Sapienza

The use of redox mediators (RMs) has shaped up as a promising strategy to face some of the main unsolved criticalities which hamper the development of aprotic lithium-oxygen batteries. RMs can promote the oxidation of the discharge products at significantly lower voltage, thus limiting the large overpotentials requested during charging, which in turn leads to a reduced impact of harmful side reactions. Currently, the effectiveness of many different classes of RMs has been tested; nevertheless, the mechanisms of RMs reactivity is still largely unknown, and this poses limitations on their use as a general means to boost the performance of lithium-oxygen batteries.
The project we propose tackles the topic of RMs reactivity from a theoretical standpoint.
Our aim is to use state-of-the-art ab-initio computational techniques in order to elucidate from a mechanistic point of view the reactive processes which RMs can undergo in lithium-oxygen batteries. We expect to obtain valuable results for rationalizing the complex amount of uneven experimental observations, thus providing general criteria which could be helpful to improve the design of future electrochemical cells.