Research Article

Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study

Table 1

The DFT calculated lattice constants, formation energies, (eV), surface segregation energies of Pd, (eV) for various Pd3M (M is 3d transition metals) alloys and adsorption energies difference of O atom between Pd-segregated Pd3M(111) and Pt(111) surface, (eV).

AlloysPd3ScPd3TiPd3VPd3CrPd3MnPd3FePd3CoPd3NiPd3CuPd3Zn

VEC3d14s23d24s23d34s23d54s13d54s23d64s23d74s23d84s23d104s13d104s2
(Å)4.023.943.923.903.923.913.893.893.913.93
(eV)0.310.440.440.320.320.400.340.240.160.30
(eV)−0.92−0.67−0.30−0.20−0.28−0.200.0350.025−0.084−0.33
(eV)1.260.76−0.620.130.19−0.22−0.45−0.250.0027−0.086