DFT insights into competing mechanisms of guaiacol hydrodeoxygenation on a platinum cluster
Chiara Nania, Marco Bertini, Laura Gueci, Francesco Ferrante, Dario Duca
Abstract
The pathways related to two limiting mechanisms for the conversion of the biomass-relevant molecule guaiacol to cyclohexane, as catalyzed by a subnanometric palladium cluster, were investigated by means of DFT.
Topics & Concepts
GuaiacolHydrodeoxygenationCyclohexaneCluster (spacecraft)LimitingPlatinumChemistryPalladiumBiomass (ecology)MoleculeCatalysisComputational chemistryOrganic chemistrySelectivityBiologyComputer scienceMechanical engineeringAgronomyProgramming languageEngineeringCatalysis and Hydrodesulfurization StudiesCatalytic Processes in Materials ScienceCatalysis for Biomass Conversion