Speaker at Catalysis conferences 2021 - Wilfried G. Kanhounnon
Wilfried G. Kanhounnon
Universite d’Abomey-Calavi, Benin
Title : DFT study of catalytic hydrodeoxygenation of furan and derivatives on different metallic edge of MoS2

Abstract:

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.

Audience take-away:

  • How reactions mechanisms, difficult to be obtained experimentally, can be be elucidate by means of theoretical modeling.
  • How hydrodesulphurization catalysts can be used for hydrodeoxygenation.
  • Results will provide idea of how to modify catalysts to enhance hydrodeoxygenation process.

Biography:

Wilfried G. KANHOUNNON obtained his PhD in quantum chemistry since 2016 in the University of Abomey-Calavi in Benin. He obtained a position of assistant professor in the University of Abomey-Calavi in 2017. Since 2020, he is a senior assistant professor of universities of CAMES. Dr KANHOUNNON co-authored around 12 research articles in scientific journals of large and high quality audience and participated to three master and one thesis supervision. He has academic partnership with many countries (France, Ivory Coast …).

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