DFT-based Microkinetic Modeling of Ethanol Dehydration on γ-Al2O3

Biomass-derived feedstocks are typically over-functionalized for use as chemicals and fuels.  Solid acids are capable of de-functionalizing such feedstocks, but little mechanistic understanding is available.  We will present results on dehydration of alcohols to alkenes and ethers over γ-Al₂O₃, obtained using density functional theory (DFT) calculations and microkinetic modeling.