Ab initio investigation of the adsorption of phenolic compounds, CO, and H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e943" altimg="si45.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O over metallic cluster/silica catalysts for hydrodeoxygenation process
Saber Gueddida∥, Sébastien Lebègue∥, Andréea Pasc, Anthony Dufour, Michaël Badawi
Topics & Concepts
GuaiacolAdsorptionHydrodeoxygenationAlkoxy groupPhenolMoleculeCatalysisDensity functional theoryAb initioChemistryLigninVanillinTransition metalChemical engineeringPhysical chemistryInorganic chemistryOrganic chemistryComputational chemistryAlkylSelectivityEngineeringLignin and Wood ChemistryCatalysis and Hydrodesulfurization StudiesCatalytic Processes in Materials Science