Atomically dispersed Fe–TM pairs on g-C 6 N 6 : a comparative theoretical insight into heteronuclear dual-atom catalysts for N 2 reduction to form ammonia and urea

Key Points

• HDACs achieve enhanced reactivity in nitrogen reduction, demonstrating their potential in producing ammonia and urea.
• The study highlights how distinct metal atom pairs offer unique electronic properties, essential for optimizing catalysis.
• Computational analysis of heteronuclear dual-atom catalysts illustrated innovative atomic precision in engineering reaction pathways.
• These findings suggest broader applications for HDACs in catalysis, pointing to their considerable advantages over single-atom catalysts.