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

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