O2 adsorption and dissociation on the Pd13-nNin@Pt42 (n = 0, 1, 12, and 13) tri-metallic nanoparticles: A DFT study

Abstract Density functional theory calculations are performed to investigate O 2 adsorption and dissociation on the icosahedral Pd 13-n Ni n @Pt 42 (n = 0, 1, 12, and 13) tri-metallic nanoparticles. The parallel adsorption of O 2 on Pd 13-n Ni n @Pt 42 (n = 0, 1, 12, and 13) is stronger than the vertical adsorption. The adsorption of O 2 on the bridge site (B1) is favorable in the Pd 13-n Ni n @Pt 42 (n = 0, 1, 12, and 13) nanoparticles, while the adsorption of O atom on the hollow site (H1) is preferred. The adsorption energies of O 2 and O are strongly affected by the coordination number. Low coordination site shows strong adsorption of O 2 and O on the Pd 13-n Ni n @Pt 42 (n = 0, 1, 12, and 13) nanoparticles. The adsorption energies of O 2 and O atoms are found to be correlated well with the d -band center of surface Pt. For the Pd 13-n Ni n @Pt 42 (n = 0, 1, 12, and13) nanoparticles catalysts, the ORR activity follows the order of Ni 13 @Pt 42 > Pd 13 @Pt 42 > Pd 12 Ni 1 @Pt 42 > Pd 1 Ni 12 @Pt 42 , illustrating that the Ni 13 @Pt 42 is the strongest ORR activity among the Pd 13-n Ni n @Pt 42 (n = 0, 1, 12, and13) nanoparticles catalysts. Our results have important significance to understand the mechanism of O 2 dissociation on the Pd 13-n Ni n @Pt 42 (n = 0, 1, 12, and 13) tri-metallic nanoparticles.