Interaction of H2 with transition metal homonuclear dimers Cu2, Ag2, Au2 and heteronuclear dimers PdCu, PdAg and PdAu

The reaction mechanisms of the H2 with the homonuclear dimers M2 (Cu, Ag, Au) and the heteronuclear dimers PdM (M = Cu, Ag, Au) were studied by use of density functional theory. For the H2 reactions with homonuclear dimers M2 (Cu, Ag, Au), it was found that it is easier for Au2 to dissociate the hydrogen molecule compared with Cu2 and Ag2. For H2 reactions with the heteronuclear dimers PdM (M = Cu, Ag, Au), the hydrogen molecule can be easily dissociated at Pd site, rather than at noble metal site.