What question did this study set out to answer?

This study aims to understand the support dependency of catalytic activity in propylene epoxidation over Au/ZrO2 compared to Au/TiO2.

March 4, 2026Chemistry Letters0 citations

Theoretical study on propylene epoxidation over ZrO2-supported Au catalyst: understanding support dependency of catalytic activity based on stability of the active species

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YHYasutaka HAMADAOsaka University of Economics ASAyaka SonouraToneyama National Hospital TYTomohisa YonemoriToneyama National Hospital

Key Points

This study aims to understand the support dependency of catalytic activity in propylene epoxidation over Au/ZrO2 compared to Au/TiO2.
Investigated reaction mechanism of propylene epoxidation using first-principles calculations.
Utilized density functional theory to analyze the formation and stability of active species.
Compared performance of Au/ZrO2 and Au/TiO2 catalysts in propylene epoxidation.
Au/ZrO2 shows catalytic activity, but lower than Au/TiO2.
Identified peroxide intermediate (Zr–OOH) as the active species.
Ease of formation and stability of the active species are critical for catalytic performance.

Abstract

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.

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Cite This Study

HAMADA et al. (Sun,) studied this question.

synapsesocial.com/papers/69a7cce8d48f933b5eed8d06 https://doi.org/https://doi.org/10.1093/chemle/upag027

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