Relativistic density-functional study on the dehydrogenation reactivity of PtMCH2+(M=Cu,Ag,Au,Pt) toward NH3

The reactivity of bimetallic species PtMCH2+(M=Pt,Cu,Ag,Au) toward NH3 has been explored by the relativistic density functional approach. Calculated results reveal that the hydrogenation reactivity of PtMCH2+(M=Cu,Ag,Au,Pt) strongly depends on their low energy reactive precursors. The coexistence of the closed- and open-triangular structures as precursors to distinct dehydrogenation channels for PtMCH2+(M=Cu,Ag,Au) make them exhibit similar reactivity. Predicted free energies of the reaction ΔG° and reaction barriers of the key steps reasonably agree with the experimental ratio of the product.