High spin polarized Fe2 cluster combined with vicinal nonmetallic sites for catalytic ammonia synthesis from a theoretical perspective

Compared to other Fe n ( n > 2) clusters, Fe 2 cluster catalysts combined with vicinal nonmetallic sites are expected to be an ideal catalyst for ammonia synthesis with a lower N–H formation (0.47 eV) and N–N dissociation (0.50 eV) energy barrier at the same time.