Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

22 June 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier of 112 kJ/mol. Subsequently, the dehydroxylation of the phenol, which has a rate-determining activation barrier of 145 kJ/mol, will lead to the formation of benzene, with an overall reaction energy for conversion from guaiacol of -91 kJ/mol (i.e. exothermic).

Keywords

HDO
molybdenum carbide
Guaiacol
dft
phenol
benzene

Supplementary materials

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Description
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Supplementary Information
Description
Details of the optimised configurations observed for all intermediates considered in the simulations, and the data derived from the microkinetic simulations are provided herein.
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