Title : DFT study of catalytic hydrodeoxygenation of furan and derivatives on different metallic edge of MoS2
Biomass is a sustainable feedstock expected to replace the fossil fuels in energy production. Biomass derivative oils contain however a high amount of oxygenated compounds. This is disadvantageous for the direct utilization of bio-oil as transportation fuels since these oxygenates confer them a low chemical and thermal stability, a low energy value and a high viscosity. It is then important to diminish considerably the amount of oxygenates in bio-oils to optimize their utilization. Catalytic upgrading of pyrolysis oils is one of the processes used to reach this target. Phenolic compounds widely studied in the literature but also furanic compounds are among the most representative oxygenated molecules of bio-oils. In line with previous studies, we investigated furan and two of its derivatives (methylfuran and benzofuran) hydrodeoxygenation on the metallic edge of MoS2, through a periodic DFT modeling.
The adsorption site considered is a vacancy created under hydrogen pressure on the metallic edge. This catalytic site has been chosen because It is stable under HDS and HDO conditions and seem to be good potential active site for hydrodoxygenation reaction. The hydrodeoxygenation mechanisms of molecules have been calculated and the influence of substituents groups on the furanic has been highlighted. For furan and methylfuran, the rate determinining step is the formation of water molecule during the vacancy regeneration while the concomitant addition of H and dissociation of the second C-O bond is the limiting step for benzofuran.