COupled experimeNtal/theory study oF electrochemical inteRfaces fOr N2 reducTion into green ammonia – CONFRONT

The CONFRONT project brings together two experimental teams and one theoretical team to deepen the understanding of electrocatalysis, focusing on the nitrogen reduction reaction (NRR). This reaction is essential for producing ammonia and replacing the current Bosch process, which is energy-intensive and primarily uses petroleum-based hydrogen. The ammonia produced through this process would not only serve as an excellent energy storage medium, with its transport and use already well understood, but also as a key raw material for food security in the form of fertilizer. However, existing catalysts do not yet meet economic requirements in terms of efficiency, selectivity, and energy yield, despite the inspiring example of natural enzymes.

While the synthesis of complex catalysts is well understood, the effect of their positioning relative to the electrode and proton flow remains poorly understood, making it difficult to identify the true performance limitations: is it due to the catalyst itself or its improper positioning? The project aims to develop a methodology combining theory and experiment to study the effects of catalyst positioning relative to the electrode, ranging from direct contact to immobilization in the electrochemical double layer. The study will also examine the orientation of the catalysts and the influence of surrounding proton sources.

To achieve this, quantum models will be developed to integrate the complex interactions of the catalyst with its environment (interface, solvation, protonation). These models will be compared to well-defined experimental systems, where the catalysts will be placed in controlled positions and orientations. The objective is to use this comparison to understand and optimize the catalyst/support pair to improve their efficiency for this crucial reaction.