Molecular engineering lithium sulfur battery cathode based on small organic molecules: An ab-initio investigation

Abstract Small organic molecules have recently been incorporated into the lithium sulfur battery cathodes to function as anchoring materials (AMs) that inhibit the dissolution of sulfur materials and improve the battery performance. In this manuscript, we molecular engineer the small molecules that represent AMs to evaluate the impacts of the molecular engineering approach on the structures and properties of the lithium sulfur battery cathode materials via the first principles calculations. The molecular engineering method is proposed to be capable of fine tuning the electronic properties of the cathode materials. In particular, the incorporation of the carboxylic acid group onto the anthraquinone is suggested to provide positive results. This study presents an alternative viable way to engineer the lithium battery materials to give optimal battery performance, and provides a foundation for the optimization of the lithium sulfur battery via the molecular engineering method.