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

Table 2

The DFT calculated lattice constants, formation energies, (eV), surface segregation energies of Pd, (eV) for various Pd₃M (M is 4d transition metals) alloys, and adsorption energies difference of O atom between Pd-segregated Pd₃M(111) and Pt(111) surface, (eV).

Alloys	Pd3Y	Pd3Zr	Pd3Nb	Pd3Mo	Pd3Ru	Pd3Rh	Pd3Ag	Pd3Cd
VEC	4d^15s^2	4d^25s^2	4d^45s^1	4d^55s^1	4d^75s^1	4d^85s^1	4d^105s^1	4d^105s^2
(Å)	4.14	4.04	3.99	3.97	3.93	3.94	4.01	4.03
(eV)	0.18	0.35	0.46	0.31	0.10	0.04	−0.05	0.13
(eV)	−0.92	−0.84	−0.40	−0.025	0.17	0.083	−0.027	−0.32
(eV)	2.45	1.99	−0.59	−2.17	−1.10	−0.49	0.24	0.44