Catalytic performance and characteristic atom sequences of Pt-Ru alloy system

Using the characteristic crystal theory (CC), the electronic structures, potential energies, atomic volumes, lattice constants and cohesive energies of characteristic atom sequences and characteristic crystal sequences of Pt-Ru alloy were determined. The stability, catalytic performance and ratio of composition of alloy catalyst were discussed. The potential energies and lattice constants of Pt-Ru ordered alloys in which the atomic ratios of Pt to Ru are 3:1, 1:1 and 1:3, respectively, were calculated. The configuration of component Pt was analyzed. The average properties of Pt-Ru disordered alloys and electronic structures of Pt-component were calculated. The results show that when the content of Ru increases, the potential energy decreases, the stability increases, the lattice constant decreases and the d-orbital vacancy is enlarged, which is advantageous to reaction. The most proper atomic ratio of composition of alloy as catalyst is 1:1.