Abstract
The interaction between surface atoms and adsorbates is a major element of the reactivity and stability of the catalyst. Previous experimental research has indicated potential associations between oxygen adsorption and Ag surfaces. The principal objective of this study is to identify the atomic oxygen adsorption effect on the structural families and energies of Pt13Ag42 and Pd13Ag42 core-shell nanoalloys using the Gupta and DFT approaches. Results showed that Pt and Pd atoms were located in the inner sites of the nanoalloys, and Ag atoms were found on the surface. The findings also indicated a positive relationship between the Ag–O bond number and energetic stability in the oxygen adsorption of the Pt13Ag42 and Pd13Ag42 nanoalloys. Our general results are that chiral Dh is the most suitable configuration for oxygen adsorption due to DFT relaxations, and the energy gains of similar configurations in both nanoalloys are almost equal.
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