Catalytic Performance of Doped Ni2P Surfaces for Ammonia Synthesis †

Ammonia is a key ingredient in fertilizer production, but its synthesis using the conventional Haber–Bosch process over metal-based catalysts is energy intensive. Prior investigations revealed that metal catalysts suffer from a trade-off between N2 activation and N* binding strength, hindering their overall reactivity. Metal phosphide catalysts are promising alternatives to conventional metal catalysts due to their unique reactivity and stability. Here, we used DFT to study the catalytic performance of Ni2P catalysts doped with Fe and Ru for ammonia synthesis. We show that H-assisted N–N activation may provide a new route to circumvent the N2 dissociation scaling relationships.