Conversion of furfural to furfuryl alcohol over lewis acid zeolities : a theoretical study

Name: Anittha Prasertsab

LCSH: Kasetsart University -- Theses. M.S. (Chemistry) 2018

Classification :.LCCS: TP248.F8

LCSH: Kasetsart University. Department of Science -- Theses

LCSH: Furfural

Abstract: The conversion of biomass is increasing attention in chemical industry due to it can be used to produce more valuable chemicals and fuels. Furfural is one of an important chemicals derived from lignocellulose, which act as one of the main components from biomass to produce furfuryl alcohol. Herein, the catalytic transfer hydrogenation (CTH) of furfural to furfuryl alcohol over cation exchanged on BEA zeolite as Lewis acid catalyst had been investigated by using density functional theory (DFT) with the M06-L functional. The reaction mechanism was proposed to occur via three steps: (I) the dissociation of O-H bond of i-propanol molecule to form propoxide intermediate, (II) the hydrogen transfer from i-propanol as hydrogen source to carbonyl group of furfural to form furylmethoxy intermediate and (III) the hydrogen abstraction to produce furfuryl alcohol product. The calculation results showed the second step of the hydrogen transfer was the rate- determining step of the reaction on Li-Sn-BEA and Li-Zr-BEA zeolites. The catalytic activity of the exchanged alkali cation on BEA zeolite was in a sequence of Li > Na > K, respectively. It was able to explain by the amount of charge transfer from the furfural molecule to catalysts that related to the energy gap between HOMO of furfural and LUMO of zeolites. Moreover, the catalytic performance of the different tetravalent metal centers was in the order Zr > Hf > Sn based on the activation free energies. For the effect of the different framework, the catalytic activity was found in a series of Li-Zr-FAU > Li-Zr-BEA > Li-Zr-ZSM-5 > Li-Zr- MOR. Finally, the chemical descriptors based on the relationships between activation energy on one side and electronic properties or complexation energies of the intermediate on the other side were also provided to use for quickly screening the promising catalytic materials for this reaction.

Kasetsart University. Office of the University Library

Address: Bangkok

Email: tdckulib@ku.ac.th

Name: Thana Maihom

Role: Thesis Advisor

Name: Bundet Boekfa

Role: Thesis Co-Advisor

Created: 2018

Modified: 2023-06-30

Issued: 2023-06-30

วิทยานิพนธ์/Thesis

application/pdf

URL: https://kasetsart.idm.oclc.org/login?url=http://www.lib.ku.ac.th/KUthesis/2561/anittha-pra-all.pdf

CallNumber: TP248.F8.A54

eng

DegreeName: Master of Science

Level: Master's Degree

Descipline: Chemistry

Grantor: Kasetsart University

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