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• W2912264303 abstract "Interfacial synergy of metal/oxide catalysts has been extensively studied in heterogeneous catalysis but elucidating the synergy mechanism and controlling the interfacial structure remain challenging. Herein, the effect of interface and reaction atmosphere on propene epoxidation on Au7/anatase TiO2–x(001) catalysts is studied using density functional theory calculations. The results indicate that propene epoxidation occurs on the topmost Au atoms on a perfect Au7/TiO2(001) catalyst. Propene epoxidation with O2 alone has a higher barrier and reaction energy, whereas in the presence of H2, the hydrogenation of O2 to OOH is a feasible pathway for propene epoxidation from both kinetic and thermodynamic viewpoints. On defective Au7/TiO2–x(001)-VO catalysts, oxygen vacancy regulates the geometric/electronic structures of interfacial sites, and propene epoxidation instead occurs at the interface of Au7 and TiO2–x(001)-VO. Under O2 atmosphere, O atom fills the oxygen vacancy and significantly reduces the energy of the entire catalytic system; however, this has little effect on the kinetics of epoxidation. An O2–H2 mixture results in the lowest barrier owing to the activation of the O–O bond and interfacial synergy. Our results suggest that the moderate and rational regulation of oxygen vacancy on the oxide surface can provide highly active sites and better interfacial synergy for propene epoxidation and highlight the essential role of the reaction atmosphere, which can be utilized to design high-efficiency heterogeneous catalysts." @default.
• W2912264303 created "2019-02-21" @default.
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• W2912264303 date "2019-01-22" @default.
• W2912264303 modified "2023-10-12" @default.
• W2912264303 title "Theoretical Insights into Propene Epoxidation on Au₇/Anatase TiO_2–<i>x</i>(001) Catalysts: Effect of the Interface and Reaction Atmosphere" @default.
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• W2912264303 doi "https://doi.org/10.1021/acs.jpcc.8b11201" @default.
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