O-M-Seg-5 DFT-based Microkinetic Modeling of Ethanol Dehydration on γ-Al2O3

Monday, June 3, 2013: 11:00 AM
Segell (Galt House Hotel)
Matthew A. Christiansen1, Giannis Mpourmpakis1,2 and Dionisios G. Vlachos1,2, (1)University of Delaware, USA, (2)Catalysis Center for Energy Innovation, USA.
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.

Extended Abstracts: