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Propylene epoxidation in the presence of oxygen and hydrogen were measured for a series of Au/TS‐1 catalysts prepared by a modified incipient wetness impregnation (mIWI) method. This method enables precise control of the Au : Ti ratio in the Au/TS‐1 catalysts. The optimized Au/TS‐1 catalyst exhibited 12 % propylene conversion, 87 % PO selectivity, and 25 % hydrogen efficiency. The particle size of gold nanoparticles prepared by the modified IWI was between 2 and 3 nm, as demonstrated by XRD patterns, STEM images, and X‐ray absorption spectroscopy at the Au L₃edge. XPS spectra showed that the surface species on the catalysts were similar. UV‐Vis spectra suggested that in the modified IWI method, the chlorine ligands in Au(Cl)₄⁻were replaced by hydroxyl groups, which contributes to form small gold nanoparticles. Kinetic studies showed that the active sites of Au(mIWI)/TS‐1 are similar to the Au(DP)/TS‐1 prepared by deposition precipitation.

 

Direct propylene epoxidation using Au-based catalysts is an important gas-phase reaction and is clearly a promising route for the future industrial production of propylene oxide (PO). For instance, gold nanoparticles or clusters that consist of a small number of atoms demonstrate unique and even unexpected properties, since the high ratio of surface to bulk atoms can provide new reaction pathways with lower activation barriers. Support materials can have a remarkable effect on Au nanoparticles or clusters due to charge transfer. Moreover, Au (or Au-based alloy, such as Au–Pd) can be loaded on supports to form active interfacial sites (or multiple interfaces). Model studies are needed to help probe the underlying mechanistic aspects and identify key factors controlling the activity and selectivity. The current theoretical/computational progress on this system is reviewed with respect to the molecular- and catalyst-level aspects (e.g., first-principles calculations and kinetic modeling) of propylene epoxidation over Au-based catalysts. This includes an analysis of H2 and O2 adsorption, H2O2 (OOH) species formation, epoxidation of propylene into PO, as well as possible byproduct formation. These studies have provided a better understanding of the nature of the active centers and the dominant reaction mechanisms, and thus, could potentially be used to design novel catalysts with improved efficiency.