(544e) Modeling the Sintering and Redispersion of Supported Nanoparticles By Atomistic Simulations

High performance of supported nanocatalysts are determined by their size and structures. Thus, how to reduce the size and prevent sintering of nanoparticles becomes the one of the promising route for enhancing their catalytic activities. On the other hand, recent progress of single-atom catalyst has attracted extensive attention though, the stability of single-atom catalyst is a major concern for practical usage due to sintering at high temperature. Herein, we performed a real-time atomistic simulation to reproduce the sintering process of the supported nanoparticles and single-atom catalysts combining an all-atom multiscale model and kinetic Monte Carlo simulation, which unveils a new origin of sintering and redipsersion mechanism. This work not only helps to evaluate the stability of sintering-resist nanocatalysts, but also is beneficial for the rational design of single-atom catalyst with high stability.