Abstract Au/ZrO2 exhibits catalytic activity for propylene epoxidation; however, its catalytic performance is relatively lower than that of Au/TiO2. To clarify the origin of this support dependence, we investigated the reaction mechanism of propylene epoxidation over Au/ZrO2 using first-principles calculations. Our study revealed that the active species was a peroxide intermediate, Zr–OOH. Furthermore, density functional theory calculation results indicate that the ease of formation and the stability of the active species are critical factors for propylene epoxidation.
HAMADA et al. (Sun,) studied this question.
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