Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: A density functional theory study

Abstract

The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxycomponents which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673K at an interval of 50 K. Briefly, results indicate that O–H and C–H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C–O bond scissions determine the rates of 3-methylcatechol to mand o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein.