Theoretical study on propylene epoxidation over ZrO2-supported Au catalyst: understanding support dependency of catalytic activity based on stability of the active species
Yasutaka HAMADA·Mitsutaka Okumura·Tomohisa Yonemori·Shusuke Yamanaka·Yuhki Ishimaru·Ayaka Sonoura·Takashi Kawakami·Caixia Qi
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 stab