Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters

• Published in: Journal of molecular modeling Vol. 25; no. 8; p. 237
• Main Authors: Kanhounnon, Wilfried G., Kuevi, Urbain A., Kpotin, Gaston A., Koudjina, Simplice, Houngue, Alice Kpota, Atohoun, Guy Y. S., Mensah, Jean-Baptiste, Badawi, Michael
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.08.2019; Springer Nature B.V; Springer Verlag (Germany)
• Subjects: Alkanes; Alkenes; Biomass; Carbon dioxide; Catalysis; Catalytic activity; Characterization and Evaluation of Materials; Chemical Sciences; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Deoxygenation; Hydrogenolysis; Molecular Medicine; Molybdenum; Molybdenum sulfides; Organic chemistry; Original Paper; Oxygen content; Physics; Pyrolysis; Refractory materials; Stability; Theoretical and Computational Chemistry; Tungsten disulfide; MoS; DFT; Furanic compounds; Hydrogenolysis; Catalysis; Biomass; WS; Hydrogenation; MoS2; WS2
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-019-4086-4

One of the possibilities of limiting carbon dioxide emissions is to use pyrolysis oils from biomass. However, their very high oxygen content confers to these oils a chemical instability and a high viscosity. Among the oxygen-containing compounds present in bio-oils, furanic compounds derived from the decomposition of cellulosic and hemi-cellulosic biomass are the most refractory to deoxygenation. The major products of their hydrodeoxygenation are alkanes and secondly alkenes, but the intermediates are still subject to controversy. In this work, we performed a DFT simulation of the hydrodeoxygenation of furan (C 4 H 4 O) and 2-methylfuran in the presence of molybdenum and tungsten sulphide Mo(W)S 2. The aim of this work is to elucidate the reaction intermediates and to compare the activities of the two catalytic sites used in our reaction conditions. Our calculations show that the partial hydrogenation of the two molecules occurs preferentially in position (2,5). The hydrogenolysis reactions of the C-O bonds occur in two steps. The molybdenum sulphide exhibits higher catalytic activity.