Article ID Journal Published Year Pages File Type
5354408 Applied Surface Science 2015 7 Pages PDF
Abstract

- Propylene epoxidation mechanism on Cu2O(0 0 1) and CuO(0 0 1) surfaces is investigated using DFT method.
- Acrolein is found to be a thermodynamically more favorable product for both surfaces especially over CuO surface.
- The more basic property of the surface oxygen increases the probability of acrolein formation over CuO(0 0 1) surface.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
A density functional theory study of partial oxidation of propylene on Cu2O(0 0 1) and CuO(0 0 1) surfaces
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