In this study, the role of different middle-shells including Ni, Cu, Pd, Ag, Pt, and Au on the stability of three-shell Pd@M@Ag and Ag@M@Pd nanoparticles has been studied using molecular dynamics simulation. The simulation results show that without the influence of the type of middle layer, Pd@M@Ag nanoparticles are more stable than Ag@M@Pd nanoparticles due to more release of compressive strain in the core. The results also show that the stability of three-shell nanoparticles is a result of the competition between cohesive energy and strain caused by lattice mismatch at the core/middle-shell and the middle-shell/outer-shell interface. In this competition, cohesive energy acts as the dominant factor. In such a way that the middle layer of Pt with the highest cohesive energy acts as the first and most effective middle layer in increasing the stability of three-shell nanoparticles. The middle layers of Ni and Cu have the largest lattice mismatch at the interface of the layers. Therefore, by releasing compressive strain in the middle layer, they can increase the stability of three-shell nanoparticles and are known as the second and third effective middle layers, respectively. The middle layer of Au, with low cohesive energy and also low lattice mismatch at the interface of the layers shows a negligible effect on increasing the stability of three-shell nanoparticles. The middle layers of Ag and Pd transform Pd@M@Ag and Ag@M@Pd three-shell nanoparticles into Pd@Ag and Ag@Pd core-shell nanoparticles, respectively. Therefore, these middle layers decrease the stability of nanoparticles by reducing the number of layers and the effects caused by strain at the interface of the layers. In general, the results of this study show that in addition to factors such as size, composition, morphology, and crystallographic structures, which have been investigated in many studies, it is possible to achieve nanoparticles with high stability by adjusting the middle-shell in three-shell nanoparticles, which will be a new perspective on the catalytic applications of nanoparticles.
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