Design of organic molecuels for lithium ion batteires: DFT study

The current study interested on oxygen and Sulphur hetero atom containing compounds like Organosulfurs and pyrenetetrones compounds has high redox potentials as well as high lithium storge charge capacities. Using DFT studies calculated the redox potentials of pyrenetetrone and organosulfurs. Firstly, we investigate the redox potentials of substituted pyrenetetrone derivatives as shown in Figure (A). pyrenetetrone derivatives of computed redox potentials are calculated based on the nature of the substituents present on the pyrene ring as discussed in table 1. Among all the PT- derivatives, PT-2CN shows higher redox potential as well as high theoretical charge capacity. Secondly, we investigate the redox properties for selected class of sulfur- acenes derivatives as shown in Figure(B). We investigated the redox properties based on the cyclic ring, position of sulfur atom, disulfide, and trisulfide bonds. All the redox values of organo sulfurs we discussed in table 2 and additionally, we calculated the theoretical performance of sulfur- acenes. We noticed that the highest theoretical charge capacities at pentacene(409mAh/g) and coronene(470mAh/g) sulfurs.