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

Table 3

The DFT calculated lattice constants, formation energies, (eV), surface segregation energies of Pd, (eV) for various Pd₃M (M is 5d transition metals) alloys, and adsorption energies difference of O atom between Pd-segregated Pd₃M(111) and Pt(111) surface, (eV).

Alloys	Pd3Ta	Pd3W	Pd3Re	Pd3Ir	Pd3Pt	Pd3Au
VEC	5d^36s^2	5d^46s^2	5d^56s^2	5d^76s^2	5d^96s^1	5d^106s^1
(Å)	3.98	3.97	3.94	3.94	3.97	4.02
(eV)	0.12	0.41	0.48	0.00	−0.06	−0.07
(eV)	−0.37	−0.051	0.23	0.15	−0.016	−0.050
(eV)	−0.65	−2.40	−3.07	−0.80	−0.037	0.41