Silicon, Carbon, Germanium, Aluminum Nitride nanocages (Si 60 , C 60 , Ge 60 , Al 30 N 30 ) as catalysts of N 2 reduction to NH 3

The potential of Zn, Co and Mn doped Silicon, Carbon, Germanium, Aluminum Nitride (Si 60 , C 60 , Ge 60 , Al 30 N 30 ) nanocages for N 2 -RR to produce the NH 3 are examined by theoretical methods. The possible reaction steps of N 2 -RR on Zn, Co and Mn doped Silicon, Carbon, Germanium, Aluminum Nitride (Si 60 , C 60 , Ge 60 , Al 30 N 30 ) nanocages are examined by theoretical methods. Results shown that the ∆E adsorption of Silicon, Carbon, Germanium, Aluminum Nitride (Si 60 , C 60 , Ge 60 , Al 30 N 30 ) nanocages are valuable. The Zn, Co and Mn doped Silicon, Germanium, Aluminum Nitride (Si 60 , Ge 60 , Al 30 N 30 ) nanocages are done the N 2 -RR with lower potential than Zn, Co and Mn doped Carbon nanocages. The abilities of Zn, Co and Mn doped nanocages in this study for N 2 -RR are higher than C nanotube, BN nanotube and graphene derivatives in previous works. Finally, the Zn, Co and Mn doped Silicon, Carbon, Germanium, Aluminum Nitride (Si 60 , C 60 , Ge 60 , Al 30 N 30 ) nanocages have high efficiency for N 2 -RR.