A density functional theory study of partial oxidation of propylene on Cu2O(0Â 0Â 1) and CuO(0Â 0Â 1) surfaces

- 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.