Collaborative Research: Designing Non-precious Metal Nanoparticle Electrocatalysts for Selective Organic Carbon-Nitrogen Coupling

Many chemicals used to manufacture plastics, pharmaceuticals, and other essential products are produced from finite feedstocks. Developing technologies that convert waste streams into useful chemicals is a promising approach to improving resource efficiency and securing supply chains. This project will investigate a new method for converting molecules found in wastewater into value-added chemicals. It will examine how electricity and earth abundant electrocatalysts can form molecules with carbon–nitrogen bonds. The project will study the atomic-scale mechanisms that govern these electrochemical reactions. It will use artificial intelligence to accelerate catalyst discovery and establish design principles for efficient, selective electrochemical processes. The team will develop classroom-ready lessons and workshops for high school teachers open-source software and educational materials. Electrocatalytic carbon–nitrogen coupling provides a promising route to produce valuable nitrogen-containing chemicals from abundant feedstocks. However, limited understanding of reaction mechanisms, active sites, and rate-limiting steps slows catalyst development. This project will determine the fundamental mechanisms that govern C–N bond formation. It will use oxime synthesis from nitrogen oxyanions and carbonyl compounds as a model reaction. The team will also develop efficient electrocatalysts based on non-precious metal nanoparticles. The research will combine precision catalyst synthesis, in situ electrochemical characterization, quantum-chemical modeling, and machine-learning-guided catalyst discovery. These approaches will reveal how catalyst structure and surface electronic properties control catalytic activity and selectivity. The team will engineer nanoparticle catalysts, including transition-metal-doped p-block materials and core/shell structures. This will help tune d–p orbital interactions and optimize reaction intermediate binding beyond conventional scaling relationships. The project will identify mechanistic descriptors for C–N coupling and use them to accelerate catalyst discovery. It will also apply these design principles to a broader range of carbon substrates for sustainable chemical synthesis. The resulting advances will deepen our understanding of electrocatalysis, heterogeneous catalysis, and surface chemistry. They will show how atomic-scale catalyst design controls complex multistep reactions and will guide the development of more effective electrocatalysts. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.