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

Hyesung Jo, Dae Han Wi, Taegu Lee, Yongmin Kwon, Chaehwa Jeong, Juhyeok Lee, Hionsuck Baik, Alexander J. Pattison, Wolfgang Theis, Colin Ophus, Peter Ercius, Yea-Lee Lee, Seunghwa Ryu, Sang Woo Han () and Yongsoo Yang ()
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Hyesung Jo: Korea Advanced Institute of Science and Technology (KAIST)
Dae Han Wi: Korea Advanced Institute of Science and Technology (KAIST)
Taegu Lee: Korea Advanced Institute of Science and Technology (KAIST)
Yongmin Kwon: Korea Advanced Institute of Science and Technology (KAIST)
Chaehwa Jeong: Korea Advanced Institute of Science and Technology (KAIST)
Juhyeok Lee: Korea Advanced Institute of Science and Technology (KAIST)
Hionsuck Baik: Korea Basic Science Institute (KBSI)
Alexander J. Pattison: University of Birmingham
Wolfgang Theis: University of Birmingham
Colin Ophus: Lawrence Berkeley National Laboratory
Peter Ercius: Lawrence Berkeley National Laboratory
Yea-Lee Lee: Korea Research Institute of Chemical Technology (KRICT)
Seunghwa Ryu: Korea Advanced Institute of Science and Technology (KAIST)
Sang Woo Han: Korea Advanced Institute of Science and Technology (KAIST)
Yongsoo Yang: Korea Advanced Institute of Science and Technology (KAIST)

Nature Communications, 2022, vol. 13, issue 1, 1-13

Abstract: Abstract 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 core-shell 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 activities were 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.

Date: 2022
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DOI: 10.1038/s41467-022-33236-6

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