Selective Oxidation of Propylene on Cu<sub>2</sub>O(111) and Cu<sub>2</sub>O(110) Surfaces: A Systematically DFT Study
Yangyang Song, Bo Dong, Shiwei Wang, Zhongrui Wang, Manjie Zhang, Peng Tian, Gui‐Chang Wang, Zhen Zhao
Abstract
O has a high crystal plane-controlled phenomenon for the selective oxidation of propylene. It was found that the formations of propanal and acetone are unfavorable kinetically and acrolein is the main product on the (111) surface. On the (110) surface, the activation barrier of acrolein formation is too high to produce and PO becomes the favored product, which is different from the case of the (111) surface. Moreover, energetic span model analysis was carried out to discuss the selective oxidation of propylene on these two surfaces and confirm the above calculations. The present study can help people to design the proper crystal plane catalyst to get the target product of PO with high selectivity and activity in the selective oxidation of propylene.