Theory of NHx ± H Reactions on Fe{211}

The dissociation and synthesis of ammonia (NH3) have been extensively investigated for over a century, but detailed understanding of key reaction steps is still rather limited. In this work, we study the behavior of ammonia and related compounds on the Fe{211} surface, calculating the energetics of the complete hydrogenation/deydrogenation reaction profile and characterizing transition states for each bond-breaking process.