2016 Volume 15 Issue 6 Pages 241-243
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.