| 초록 |
Ligand detachment process is a crucial step in a colloidal method of preparing nanocatalysts. Identification of individual structure-property relation in single particles during the synthesis procedures remains as one of the tantalizing problems. Here, we analyze the three-dimensional (3D) structural evolution of ligand-protected platinum (Pt) nanoparticles (NPs), of which 3D atomic coordinates are experimentally observed, during the ligand detachment process of fast annealing. Trajectories of the 3D atomic coordinates by the large-scale molecular dynamics to simulate the ligand detachment process show the distinguishing behaviors between surface and core atoms that ligand-metal interaction largely influences the surface reconstruction in a way of minimizing the undercoordinated atoms. Structural features are parametrized to reaction energetics of kinetic Monte Carlo simulation to acquire the individual site-activity for carbon monoxide (CO) oxidation reaction. The results reveal that ligand-protected nanoparticles can be beneficial for CO oxidation with atomic tensile strain, and particle size easily alters the ensemble effects of active-sties. |
