O-M-BRA-15 A DFT Study of the Acid-Catalyzed Conversion of 2,5-Dimethylfuran and Ethylene to p-Xylene

Monday, June 3, 2013: 4:40 PM
Ballroom A (Galt House Hotel)
Nima Nikbin, Stavros Caratzoulas and Dionisios G. Vlachos, University of Delaware, USA.
We introduce a novel route to p-xylene, a precursor in the production of plastic, from renewable DMF in zeolite Y. We calculate the mechanism and energetics for uncatalyzed and acid-catalyzed systems using DFT. We disentangle the effects of active acid sites and zeolite framework that constitute the observed energetics.

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