The catalytic activity of Pt atomic-doped Cu(111) surface alloy for the water dissociation reaction

Transition metal alloys have been proposed as an effective strategy to achieve effective and selective heterogeneous catalysts for the industrially important hydrogen production reaction. First-principles calculations have been performed to explore catalytic activity of PtnCu(111) (n = 1-3) surface alloys, in which the Pt monomer, Pt dimer, or Pt trimer is incorporated into the surface layer of Cu(111), for the water-gas shift reaction (WGSR). Our results reveal that the Pt monomer-doped Cu(111) surface show much lower barrier for the H migration on PtnCu(111) surface alloys, which promotes the hydrogen production reaction. The investigation of the local s- and p-projected density states indicates that the extension distribution of state density above the Fermi level plays a important role for the activity of the H on the PtnCu(111) surface alloys.