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Sintering Rate and Mechanism of Supported Pt Nanoparticles by Multiscale Simulation
Wei Wang1, Senjun Yao2, Shengwei Deng1
1Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, People's Republic of China.
Abstract:
Thermal stability is the key issue in the industrial application of supported metal nanocatalysts. A combination method of density functional theory calculations, machine learning, and molecular dynamics simulation is adopted to study the sintering behavior of supported platinum (Pt) nanoparticles on graphene or TiO2 nanosheet, and analyze sintering mechanisms under different temperatures, particle sizes, and metal support interactions (MSIs). The results show that the agglomeration of supported nanoparticles is mainly based on the mechanism of small particle migration and growth. Small-sized particles with high surface energy determine the sintering rate. In addition, the increase of temperature is conducive to the agglomeration of particles, especially for systems with strong MSI. Based on the analysis of the sintering process, a sintering kinetic model of supported Pt nanoparticles related to particle size, temperature, and MSI is established, which provides theoretical guidance for the design of supported metal catalysts with high thermal stability.
