Interaction of H 2 with transition metal homonuclear dimers Cu 2, Ag 2, Au 2 and heteronuclear dimers PdCu, PdAg and PdAu

Abstract

The reaction mechanisms of the H 2 with the homonuclear dimers M 2 (Cu, Ag, Au) and the heteronuclear dimers PdM (M = Cu, Ag, Au) were studied by use of density functional theory. For the H 2 reactions with homonuclear dimers M 2 (Cu, Ag, Au), it was found that it is easier for Au 2 to dissociate the hydrogen molecule compared with Cu 2 and Ag 2. For H 2 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.