Modelling of metal nanoparticles’ structures and dynamics under reaction conditions

Abstract

Metal nanoparticles (NPs) are widely used in heterogeneous catalysis. Their performance in catalytic reactions is closely related to the shape, surface structure, and composition. In the past two decades, a number of in-situ experiments have observed that under real reaction conditions, the structures of metal NPs are not static, but undergo remarkable dynamic evolution due to the presence of gas molecules. Therefore, it is imminent to develop reliable theoretical models to provide accurate predictions and comprehensive understandings of the structure reconstructions and dynamic behaviors of catalysts in response to the different reactive environments. In this review, we summarize a series of progress and achievements made by first-principle-based theoretical models in analyzing the shape evolution of metal NPs and surface segregation of alloys under different gas conditions in recent years. We also discuss the understanding of the catalytic performance of NPs by considering the reaction-condition-dependent structures. In addition, the real-time dynamic simulation methods of catalysts under reaction conditions are introduced. The perspective of simulating the kinetic process of in situ structural change is provided at last.