A Coupled Density Functional Theory–Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3

The production of propylene from renewable resources might be relevant to provide this compound in a scenario of scarcity due to the use of shale gas as a raw material. In the present, work we provide a full density functional theory description of the reaction network that drives the hydrodeoxygenation of glycerol on molybdenum oxide. From these results, a microkinetic model is built that allows the analysis of the most common routes and the potential bottlenecks compromising the activity and selectivity of the process. With this integrated scheme, we have found that the reaction proceeds mainly through the formation of hydroxypropanal, propanal, and 1-propanol, and the reaction order for hydrogen is close to 1. Our work paves the way toward the evaluation of complex reaction networks for the study of biomass compounds.