Design of new pyrene-4,5,9,10-tetraone-based heterocyclic derivatives as high-capacity organic cathode materials: a density functional theory study

Lithium-ion batteries are widely used due to their high energy density, meaning that they are capable of storing large amounts of energy per unit of mass. They consist of a lithium graphite anode, and mixed heavy metal oxides as cathode. However, these materials’ exploitation at a large scale can be detrimental to the environment. Organic cathodes offer a greener alternative but have lower energy densities. I investigated pyrene-4,5,9,10-tetraone (PTO), one of the most promising materials in its class. I designed new PTO derivatives using quantum methods and an innovative approach to modifications of the ring structure and explored the properties of 20 such materials. The best among them shows a 70% higher energy density than PTO. This could serve as a basis for making a new generation of green batteries.