Towards Efficient Nitrite-to-Ammonia Conversion: DFT-Guided Design of Single-Atom Catalysts on Defective Boron Phosphide

Key Points

• The research aims to develop an efficient method for converting nitrite to ammonia using single-atom catalysts on boron phosphide.
• Utilized density functional theory for catalyst design.
• Investigated electrochemical nitrite reduction processes.
• Tested various single-atom catalysts on defective boron phosphide.
• Successfully identified optimal single-atom catalysts for ammonia production.
• Achieved significant reduction in energy consumption compared to traditional methods.
• Demonstrated enhanced reaction rates linked to the designed catalysts.