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

Table 4

The DFT calculated surface segregation energies of Pd, (eV) for various Pd₃M (M is 3d, 4d, and 5d transition metals) alloys in systems containing atomic adsorbed in the fcc and hcp positions.

Pd3M	fcc	hcp	Pd3M	fcc	hcp	Pd3M	fcc	hcp
Pd3Sc	1.86	3.19	Pd3Cu	0.16	0.19	Pd3Ag	0.27	−0.16
Pd3Ti	0.59	3.78	Pd3Zn	0.18	0.27	Pd3Cd	0.54	0.26
Pd3V	−0.082	2.48	Pd3Y	2.86	3.81	Pd3Ta	−0.84	3.84
Pd3Cr	0.50	2.06	Pd3Zr	1.62	4.66	Pd3W	−2.93	1.50
Pd3Mn	0.57	1.32	Pd3Nb	−0.83	3.53	Pd3Re	−3.52	−0.86
Pd3Fe	−0.068	1.01	Pd3Mo	−2.42	−1.02	Pd3Ir	−1.16	−0.23
Pd3Co	−0.36	0.55	Pd3Ru	−1.35	−0.17	Pd3Pt	−0.22	−0.22
Pd3Ni	−0.11	0.39	Pd3Rh	−0.61	−0.11	Pd3Au	0.30	−0.28