Cluster-Slabbing EHMO Study of Active-Site Model of Fe-Catalyst for Ammonia Synthesis

The 4-Fe/α-Fe(111) or (211)-surface cluster model of active sites of iron catalysts for ammonia synthesis and the two probable multinuclear coordination modes of dinitro-gen suggested previously were examined by means of improved cluster-slabbing EHMO calculations. The results are in favor of the suggested model of the active site and the corresponding modes of multinuclear coordination-activation of dinitrogen, and may be used rationally to explain the difference in catalytic activity of ammonia synthesis over the three crystal surfaces, (111), (211) and (100), of α-Fe.

Cluster-Slabbing EHMO Study of Active-Site Model of Fe-Catalyst for Ammonia Synthesis