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Academic Journal of Materials & Chemistry, 2024, 5(2); doi: 10.25236/AJMC.2024.050206.

Theoretical study of Cu–Pd core–shell nanoparticles: structure, stability and electronic


Xueyan Hu, Yangyang Zhang, Xiaolei Zhao, Yulong Zhang

Corresponding Author:
Yangyang Zhang

College of Chemistry and Chemical Engineering, Henan Polytechnic University, Jiaozuo, Henan, China


The bimetallic core–shell nanoparticles (CSNPs) exhibit superior stability, selectivity, and catalytic activity as well as display new functions owing to a lattice strain induced by the unique core-shell structures and synergistic effects of different metal components. These properties of bimetallic CSNPs can be tuned and expanded by varying the composition and atomic arrangement as well as their sizes, morphology, thickness, and sequence of both core and shell. In this study, the geometrical structure, thermodynamic stability, and electronic properties of 13- and 55-atom Cu, Pd nanoparticles (NPs), and Cu–Pd CSNPs were systematically investigated using density functional theory calculations. The results showed that Pd atoms prefer to segregate to the surface shell, while Cu atoms were inclined to aggregate in the core region for bimetallic Cu–Pd CSNPs; therefore, Cu@Pd CSNPs with a Pd surface-shell were thermodynamically more favourable than both the monometallic Cu/Pd NPs and the Pd@Cu CSNPs with a Cu surface-shell. The charge transfer increased from the Cu-core to the Pd-shell for the Cu@Pd CSNPs, while it decreased from the Pd-core to the Cu-shell for the Pd@Cu CSNPs. Opposite charge transfer in these CSNPs led to the Pd surface-shell that displays a negative charge, while the Cu surface-shell exhibits a positive charge.


CSNPs, density functional theory, thermodynamic stability, electronic

Cite This Paper

Xueyan Hu, Yangyang Zhang, Xiaolei Zhao, Yulong Zhang. Theoretical study of Cu–Pd core–shell nanoparticles: structure, stability and electronic. Academic Journal of Materials & Chemistry (2024) Vol. 5, Issue 2: 29-36. https://doi.org/10.25236/AJMC.2024.050206.


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