Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study
Kushagra Agrawal, Alberto Roldán, Nanda Kishore, Andrew J. Logsdail
Abstract
The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo 2 C surface using density functional theory and microkinetic simulations.
Topics & Concepts
HydrodeoxygenationGuaiacolDensity functional theoryOrthorhombic crystal systemMolybdenumCatalysisChemistryCarbideInorganic chemistryComputational chemistryOrganic chemistrySelectivityCrystal structureCatalysis and Hydrodesulfurization StudiesElectrocatalysts for Energy ConversionCatalytic Processes in Materials Science