The role of atomistic processes in growth of Cu-Ni metallic/bimetallic nanoparticles

Controlling the morphology of non-noble bimetallic nanocrystals can provide an excellent opportunity to improve performance and activity in catalytic reactions. Although several studies have focused on the overall macroscopic description of the synthesis process, identifying the leading factors in a typical crystal growth process at the atomic scale is still challenging. Here we report the results of atomic scale calculations on the shape evolution of bimetallic Cu-Ni nanoparticle growth using molecular static and dynamic simulations. Our calculations show that statistical analysis of space and time characteristics of single atom diffusion mechanisms and their energy barriers provide sound guidance for fabricating end products with specific shapes and architecture in a growth process.