Modelling for the search for new active materials for redox flow batteries
Accessible products and intermediates + energetic barriers for BQDS illustrating diverse degradation pathways & mechanisms explaining the observed behaviour.
Electronic structure calculations provide us with redox potentials, solvation free energies and a range of other molecular properties. The automated prediction of reaction pathways and their barriers allows an assessment of the predicted thermodynamic and kinetic stability of molecules.
- Overview in a nutshell:
- Introduction to underlying methods and usage of tools:
- algorithm to explore the potential energy surface
- presentation
- workshop recording
- algorithm to explore the potential energy surface
- In more detail:
- contact