Relativistic density-functional study on the dehydrogenation reactivity of toward NH3

The reactivity of bimetallic species PtMCH 2 + ( M = Pt , Cu , Ag , Au ) toward NH3 has been explored by the relativistic density functional approach. Calculated results reveal that the hydrogenation reactivity of PtMCH 2 + ( 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 PtMCH 2 + ( 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.