Conversion of cyclic xylose into xylitol on Ru, Pt, Pd, Ni, and Rh catalysts: a density functional theory study
Shedrack G. Akpe, Sun Hee Choi, Hyung Chul Ham
Abstract
C-O bond scission of cyclic xylose. On Rh(111), however, the RDS was found to be the first hydrogenation stage, leading to the hydrogenation intermediate. Furthermore, based on the RDS barrier, our results revealed that the activities of the tested TM surfaces follow the trend: Ru(0001) > Rh(111) ≥ Ni(111) > Pd(111) > Pt(111). This result demonstrates the higher activity of Ru(0001) compared to other surfaces used for xylose hydrogenation. It correlates with experimental trends in relation to Ru(0001) superiority and provides the basis for understanding the theoretical design of economical and more active catalysts for xylitol production.
Topics & Concepts
XylitolXyloseCatalysisChemistryDensity functional theoryTransition metalComputational chemistryPhysical chemistryOrganic chemistryFermentationCatalysis for Biomass ConversionNanomaterials for catalytic reactionsAmmonia Synthesis and Nitrogen Reduction