A DFT Study and Microkinetic Simulation of Propylene Partial Oxidation on CuO (111) and CuO (100) Surfaces

Abstract

Catalytic reaction of propylene partial oxidation by copper oxide has been considered as an environmentally friendly route, and the selective oxidation of propylene to acrolein and propylene oxide is of significance. Herein, the catalytic mechanism of metallic oxide CuO (111) and CuO (100) catalysts for propylene partial oxidation has been investigated by us via density functional theory calculations with a Hubbard U correction; concomitant microkinetic simulations are carried out to discuss the catalytic activity. We have reported two parallel reaction pathways on both surfaces in detail: dehydrogenation and epoxidation. The transition states and energy profiles are calculated for the formation of intermediates as well as products. On the two surfaces, acrolein is obtained by two H-stripping reactions in the dehydrogenation process. Furthermore, in the epoxidation reaction, propylene oxide and propanal can be created through one propylene oxametallacycle intermediate, competing with the pathway that prop...