Research: Rational Design and Evaluation of Metal Nitride Catalysts for Low-Temperature...

Research question: How do the structural and electronic properties of metal nitride catalysts influence their activity and selectivity for ammonia synthesis at low temperatures?

Ammonia synthesis is a cornerstone of global chemical manufacturing, but the traditional Haber-Bosch process operates at high temperatures and pressures, resulting in significant energy consumption and carbon emissions. Reducing the temperature of ammonia synthesis could dramatically improve process sustainability and efficiency.

Despite decades of research, the development of effective catalysts for low-temperature ammonia synthesis remains a major challenge. Recent advances suggest that metal nitrides may offer unique properties for activating nitrogen at lower temperatures, but the underlying mechanistic factors and design principles are not well understood.

This project will systematically investigate the relationship between catalyst structure, electronic properties, and catalytic activity for a series of metal nitride materials. The methodology combines advanced materials synthesis, physicochemical characterization (XRD, TEM, XPS), and catalytic testing under varied conditions. Density Functional Theory (DFT) calculations will be used to support experimental findings and guide catalyst optimization.

The expected contribution is a set of design guidelines for efficient low-temperature ammonia synthesis catalysts. Success in this research could enable more sustainable fertilizer production and contribute to the decarbonization of the chemical industry.