We are pleased to announce the achievement of Milestone 1 (MS1) within the REDHy project. This milestone represents a key step in advancing the science of redox-mediated water electrolysis by predicting the optimal mediators for each family of compounds. Conducted under Work Package 2 (WP2), the milestone leverages cutting-edge computational methods to enhance hydrogen evolution (HER) and oxygen evolution (OER) reactions.
Theoretical calculations were performed to estimate the redox potentials of diverse mediator families, including substituted viologens and naphtho-/anthraquinones. Ab initio simulations and advanced solvation models assessed how structural modifications influence reduction potentials and electron distribution. Initial predictions were validated against existing literature to ensure accuracy, while further refinements were aligned with experimental scaling factors.
These insights pave the way for synthesizing highly efficient mediators tailored for specific roles in the REDHy system, bringing us closer to achieving economic, critical raw material-free, and highly efficient green hydrogen production.
