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Theoretical Investigation into the Key Role of Ru in the Epoxidation of Propylene over Cu~2~O by Rui-Shi Li; Tian-Tian Xiao; Gui-Chang Wang is a Materials Science article available to read on EtoBox.

What is Theoretical Investigation into the Key Role of Ru in the Epoxidation of Propylene over Cu~2~O about?

The copper-catalyzed propylene epoxidation reaction is an important process to produce PO (propylene oxide), and the addition of Ru can enhance its selectivity significantly, so it is worthy to explore the physical nature behind the Ru promotion effect from a theoretical aspect. In the present work, the reaction of propylene-selective oxidation over Ru-doped Cu 2 O(111) (named Ru@Cu 2 O(111)) was studied by density functional theory calculations systematically. It is found that the addition of Ru has the ability to promote O-O bond activation, which might be beneficial to the propylene reaction. Our results show that when O* (O 2 *) bound to the unsaturated surface copper (Cu CUS ) atom connected to Ru(O*-Cu CUS -Ru), it shows the ability to inhibit the dehydrogenation reaction and to promote the epoxidation process, thereby leading to the high selectivity toward the PO formation compared to pure Cu 2 O(111). On the other hand, the too strong binding of O 2 * (O*) (usually binds to the Ru sites) is not beneficial for the PO formation because it is less active in the kinetic aspect, indicating that the active site toward the PO formation might be the Cu CUS adjacent to the Ru ions (

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Author

Rui-Shi Li; Tian-Tian Xiao; Gui-Chang Wang

Publisher

American Chemical Society (ACS)

Published

2020

Language

EN

Field

Materials Science (Physical Sciences)