Theoretical Study of Dry Reforming of Methane Catalyzed by Bimetallic Alloy Cluster M12Ni(M = Pt, Sn, Cu)

The electronic activity and structural stability of three bimetallic alloy clusters of M12Ni(M=Pt, Sn, Cu) were studied by density functional theory(DFT). The change of the methane dry reforming reaction(DRM) on three clusters M12Ni(M=Pt, Sn, Cu) was also discussed. It is found that the methane dehydrogenation and carbon dioxide activation process exhibit the lowest activation energy barrier to be overcome on the surface of Pt12Ni cluster, so these two processes are the most potential to carry out over Pt12Ni cluster. The formation of carbon on the Sn12Ni cluster requires higher activation energy, indicating that the Sn12Ni cluster can effectively inhibit the formation of carbon. To some extent, it overcomes the catalyst deactivation caused by carbon deposition. And the Sn12Ni cluster exhibits the best catalytic activity during the oxidation of C* and CH*. The Cu12Ni cluster shows excellent catalytic activity only during the dehydrogenation of methane.