Development of novel redox-active polymers based on benzimidazole, benzoxazole and benzothiazole

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All polymer-based batteries are based on polymeric anode as well as cathode materials. Due to their interesting properties, such as light-weight, the possibility to replace critical metals and the utilization of available elements, they have gained much interest. A large variety of possible molecular structures has been explored as active materials, resulting in many redox moieties being available. Interestingly, there is a larger number of cathode materials being available compared to fewer suitable anode materials, like the polyviologens. However, also these materials suffer from drawbacks. In this context, this joint project of the FSU Jena and the JLU Giessen will develop new redox-active polymers based on three structural motifs – benzimidazoles, benzoxazoles and benzothiazoles – which are all pyridyl-substituted. These materials proved to be suitable candidates as anode materials in our first combined approach utilizing theoretical and experimental screening. Consequently, the electrochemical properties will be further tuned by variation of the substituents. Furthermore, suitable redox moieties of linear bifunctional molecules will be investigated by the calculation and theoretical screening by DFT. After identification of the most promising structures, the second step is the modelling of small polymer chains. The best polymer systems will be synthesized and their electrochemical properties will be studied. The polymer architecture will also be varied. Whereas the first generation of active materials have the redox moieties in the side chain, the second generation will result in polymers with the redox moiety in the main chain. Polymeric materials with the best electrochemical properties will be used for the fabrication of electrodes. These electrodes will be tested in (half)-cell tests, for example in combination with TEMPO-based polymers as cathode materials.