Calculation of Surface Binding Energy in NixPdy Alloys Using Density Functional Theory

Abstract

In the study, surface binding energies for pure Ni and Pd metals were calculated using density functional theory. The values obtained were 5.32 eV and 4.65 eV, respectively, which represents good accuracy for ab initio calculations. The work also included calculations of surface binding energy for different configurations of NiPd alloys with nickel and palladium concentrations of 66%, 50%, and 33%. Calculations were performed for each type of lattice for both Ni and Pd surface binding energies. Several types of lattices were simulated, and it was found that the average surface binding energies for Ni and Pd are: 5.02 eV and 4.36 eV respectively in the alloy with a Ni concentration of 50%; 4.89 eV and 4.22 eV respectively in the alloy with a Ni concentration of 66%; 5.12 eV and 4.40 eV respectively in the alloy with a Ni concentration of 33%.