Direct strain correlations at the single-atom level in three-dimensional core-shell interface structures

Nanomaterials with core-shell architectures are prominent examples of strain-engineered materials. The lattice mismatch between the core and shell materials can cause strong interface strain, which affects the surface structures. Therefore, surface functional properties such as catalytic activities can be designed by fine-tuning the misfit strain at the interface. To precisely control the core-shell effect, it is essential to understand how the surface and interface strains are related at the atomic scale. Here, we elucidate the surface-interface strain relations by determining the full 3D atomic structure of Pd@Pt coreshell nanoparticles at the single-atom level via atomic electron tomography. Full 3D displacement fields and strain profiles of core-shell nanoparticles were obtained, which revealed a direct correlation between the surface and interface strain. The strain distributions show a strong shape-dependent anisotropy, whose nature was further corroborated by molecular statics simulations. From the observed surface strains, the surface oxygen reduction reaction activitieswere predicted. These findings give a deep understanding of structure-property relationships in strain-engineerable core-shell systems, which can lead to direct control over the resulting catalytic properties.

Automated summary

This study determines the 3D atomic structure of Pd@Pt core-shell nanoparticles and reveals the surface-interface strain relations. The strain distribution shows shape-dependent anisotropy, and the surface oxygen reduction reaction activity is predicted. These findings have important implications for understanding the structure-property relationships in strain-engineered core-shell systems and exerting direct control over catalytic properties.