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Theoretical Study on Reaction Mechanisms of Furfural Hydrogenation to Furfuryl Alcohol on Lewis Acidic BEA Zeolites: Effects of Defect Structure and Tetravalent Metals Substitution

Abstract

Furfural acquired from agricultural sources is receiving extensive attention in petrochemical industrial as it offers an alternative route to generate more valuable hydrocarbon compounds. Herein, we investigate the furfural hydrogenation to furfuryl alcohol catalyzed by Lewis acidic BEA zeolites at molecular level by means of the M06-L density functional theory. The mechanistic pictures in the catalytic procedure are revealed. The possible reaction pathways are considered to proceed via either concerted or stepwise mechanisms. With the contribution of zeolite oxygen bridging for the H-H splitting, the rate determining step activation barrier for the stepwise mechanism is 14.7 kcal/mol lower than the concerted mechanism. The stepwise therefore seems to be favored than concerted one. The defect framework structure of the zeolite is also found to be effect by reducing the relative energy and also the activation barrier rate determining step of 14.1 kcal/mol compared to the perfect one. Finally, the catalytic activity of tetravalent metal centers (Sn, Ge, Zr and Hf) substituted in BEA is also preliminary compared and it is found to be followed in the order of Hf > Zr > Sn > Ge based on activation energies and the reaction rate. The difference in activation energy can be traced back to the difference in charge transfer from the catalytic site to the adsorbed molecules.

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Publication details

The article was received on 23 Jun 2017, accepted on 11 Aug 2017 and first published on 11 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP04229A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Theoretical Study on Reaction Mechanisms of Furfural Hydrogenation to Furfuryl Alcohol on Lewis Acidic BEA Zeolites: Effects of Defect Structure and Tetravalent Metals Substitution

    Y. Injongkol, T. Maihom, P. Treesukul, J. Sirijaraensre, B. Boekfa and J. Limtrakul, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04229A

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