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

基于苯并咪唑、苯并恶唑和苯并噻唑的新型氧化还原活性聚合物的开发

• 批准号: 441217366
• 负责人: Professorin Dr. Doreen Mollenhauer
• 金额: --
• 依托单位: Physikalisch-Chemisches Institut
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/441217366?language=en
• 关键词: Development; novel; redox; active; polymers

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.

所有基于聚合物的电池都基于聚合物阳极和阴极材料。由于其有趣的特性，如重量轻，替代关键金属的可能性和可用元素的利用，它们已经获得了很大的兴趣。已经探索了各种可能的分子结构作为活性材料，导致许多氧化还原部分可用。有趣的是，与更少的合适的阳极材料（如聚紫精）相比，有更多数量的阴极材料可用。然而，这些材料也具有缺点。在这种情况下，FSU Jena和JLU Giessen的这个联合项目将开发基于三种结构基序的新型氧化还原活性聚合物-苯并咪唑，苯并恶唑和苯并噻唑-它们都是吡啶基取代的。这些材料被证明是合适的候选人作为阳极材料在我们的第一个组合的方法，利用理论和实验筛选。因此，电化学性质将通过取代基的变化而进一步调整。此外，我们还将通过密度泛函理论的计算和理论筛选，寻找合适的线性双功能分子的氧化还原基团。在确定了最有希望的结构之后，第二步是对小聚合物链进行建模。将合成最好的聚合物体系，并研究其电化学性能。聚合物结构也将变化。尽管第一代活性材料在侧链中具有氧化还原部分，第二代将产生在主链中具有氧化还原部分的聚合物。具有最佳电化学性能的聚合物材料将用于制造电极。这些电极将在（半）电池测试中进行测试，例如与作为阴极材料的TEMPO基聚合物组合。