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

02 December 2021, Version 3
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

Title
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. In addition, information about the calculation of temperature programmed desorption method employed in the study is included.
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