Bipolar redox-active molecules have been suggested as a means to address crossover related issues in all-organic redox flow batteries. The present work describes a fundamental rubric to uncover the likely origins in the performance metrics of these bipolar molecules that are salient for their use in redox flow batteries.
Significance and Impact
The study revealed the critical role of structural factors played in the complex property tradeoffs that were observed in bipolar redox-active molecule systems. The knowledge of these structural factors will allow more rational design of electroactive molecules for energy storage.
- Electron donor‐linker‐acceptor (D‐L‐A) framework was selected and the linker effect was systematically investigated to simulate the interactions observed between the electron donor and acceptor in the bipolar redox-active molecules.
- Even minimalistic changes in the linker length resulted in dramatic oscillations in the solubility and stability.
- Crystallography, quantum chemistry, molecular dynamics and electrochemistry were applied to investigate the scale of these variations and the causes for the observed behaviors.
- The oscillating properties observed are a result of conformation‐related interactions, highlighting the critical role of structural order in bipolar redox-active molecule systems.