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The N-N bond breaking of the N2 molecule on a metal surface is the key process in the ammonia synthesis using heterogeneous catalysts. Herein we discuss electronic factors in the bond cleavage on the basis of electronic-structure calculations. It is shown that the hydrogenation of the end-on coordinated N2 molecule may play an important role, which may be accompanied by electron transfer from the catalyst to N2.

What Activates the Nitrogen Molecule in Ammonia Synthesis Using Supported Metal Catalysts ? A Quantum-Chemical Model Study