Theoretical study on the aldol condensation of furfural with 2-butanone over metal oxides

Name: Pakinee Manajareansook

Organization : Chulalongkorn University. Faculty of Science

Name: Manaswee Suttipong

Organization : Chulalongkorn University. Faculty of Science

Email : Manaswee.S@chula.ac.th

LCSH: Catalysts

LCSH: Oxides

LCSH: Magnesium oxide

LCSH: Density functionals

Abstract: Aldol condensation of biomass-derived furfural with ketones, followed by hydrodeoxygenation, is a promising approach towards the production of biofuel precursors. In this work, a general mechanism for the aldol condensation reaction between furfural and 2-butanone over spinel MgAl2O4(100) surface was investigated by density functional theory (DFT) with the M06-2X functional and 6-31G basis set. As 2- butanone contains α-hydrogens on methyl and methyl group, two reaction routes: methyl and methylene, offering linear and branched products, respectively, were considered with three elementary steps. The first step was initiated by the enolization of 2-butanone into methyl and methylene enolate ions. Then, they can undergo the condensation reaction by attacking the carbonyl carbon of adsorbed furfural to yield linear and branched ketone alcohol intermediates (i.e., C9-OH). Lastly, the linear and branched C9-OH compounds were subjected to the dehydration, forming unsaturated C9 products. In the methylene route, the adsorbed 2-butanone was found to be closer to the surface, indicating a stronger interaction between 2-butanone and MgAl2O4, compared with the methyl route. The activation barrier of the enolization step for the methylene route was found to be lower than that obtained for the methyl one. Moreover, the DFT calculations revealed that the presence of Al in MgAl2O4 can lower activation energy barrier for the enolate ion formation, compared with that observed on magnesium oxide (MgO) surface. The results obtained provide important insights on mechanisms involved in catalytic upgrading of bio-based chemicals to biofuels

King Mongkut's University of Technology North Bangkok. Central Library

Address: BANGKOK

Email: library@kmutnb.ac.th

Created: 2020

Modified: 2021-05-05

Issued: 2021-04-23

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BibliograpyCitation : In Thai Institute of Chemical Engineering and Applied Chemistry. The 29th Thai Institute of Chemical Engineering and Applied Chemistry Conference (TiChE 2020) (p.313-319). Bangkok : Chulalongkorn University

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