Modelling for the search for new active materials for redox flow batteries

In search of truly competitive solutions for storing energy from renewable resources, the SONAR-team sets out to develop a framework for the simulation-based screening of electroactive materials for organic redox flow batteries (RFBs) – in aqueous and non-aqueous solutions. This will help to reduce the cost and time-to-market and thus strengthen the competitiveness of the EU’s battery industry.

  • We follow a multiscale modelling paradigm, starting from the automated generation of candidate structures for the electroactive material and then iterate through molecular-, electrochemical interface-, porous electrodes-, cell-, stack-, system- and techno-economic-level models.
  • Finally, storage technologies are only comparable when using the levelized-cost-of-storage (LCOS) as a global metric, which accounts for all relevant effects across all the scales.
  • The simulation results go into a database for further processing – we will exploit advanced data integration, analysis and machine-learning techniques, drawing on the growing amount of data produced during the project in order to speed up the computations.
  • Selected models will be validated by measurements in RFB half-cells and lab-sized test cells to ensure our predictions' quality. We will work closely with industrial partners to ensure the commercial viability of the results.
© Fraunhofer ICT / Walter Mayrhofer
© Fraunhofer ICT / Walter Mayrhofer
© Fraunhofer ICT / Walter Mayrhofer