sc8b02933_si_001.pdf (1.05 MB)
A Coupled Density Functional Theory–Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3
journal contribution
posted on 2018-11-01, 00:00 authored by Marcos Rellán-Piñeiro, Núria LópezThe
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.