About the research

The goal of the proposed project is to advance sustainable ammonia production from atmospheric nitrogen at ambient conditions. A combined computational and experimental investigation will be undertaken to design, synthesize and test catalysts to meet these requirements. Theoretical calculations will be used to identify catalyst candidates with high activity as well as chemical stability, from both thermochemical and kinetic standpoints. The catalyst materials to be studied will be synthesized in the form of polycrystalline and single-crystal films (physical vapor deposition), nanoparticles (sol-gel synthesis) and high surface area structures (silicon wafer processing). The catalysis will be optimized with regards to reaction rate, current efficiency and stability using a recently developed experimental setup for in-line electrocatalysis and analysis that provides a fast and efficient method of testing the catalytic activity of surfaces. With this setup, the applicants have already confirmed that one of their theoretically predicted candidates, ZrN, can indeed catalyze N2 reduction to ammonia with a high reaction rate and Faradaic efficiency exceeding current state-of-the-art. The combined theoretical, synthetic and analytical approach in this project will make it possible to identify stable, active and selective electrocatalysts for N2 fixation with the potential to disrupt the worldwide ammonia supply chain and free ammonia production from its dependence on natural gas.

See further details