A Theoretical Study on the Structural Evolution of Ru–Zn Bimetallic Nanoparticles

Ru-Zn catalysts exhibit excellent catalytic performance for the selective hydrogenation of benzene to cyclohexene and has been utilized in industrial production. However, the structure-performance relationship between Ru-Zn catalysts and benzene hydrogenation remains lacking. In this work, we focused on the evolution of Ru-Zn nanoparticles with size and Ru/Zn ratio. The structures of Ru nanoparticles and Ru-Zn bimetallic nanoparticles with different sizes were determined by the minima-hopping global optimization method in combination with density functional theory and high-dimensional neural network potential. Furthermore, we propose the growth mechanism for Ru nanoparticles and evolution processes for Ru-Zn bimetallic nanoparticles. Additionally, we analyzed the structural stability, electronic properties, and adsorption properties of Zn atoms. This work provides valuable reference and guidance for future theoretical research and applications.