Ryan E. Patet
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View article: First-principles-based kinetic modeling of Brønsted and Lewis acidic zeolites for the catalytic conversion of furans to aromatics
First-principles-based kinetic modeling of Brønsted and Lewis acidic zeolites for the catalytic conversion of furans to aromatics Open
Polyethylene terephthalate (PET) plastics and fibers are produced through the reaction of terephthalic acid with monoethylene glycol. Current renewable PET products can only claim to be 30% renewable, as the terephthalic acid which makes u…
View article: Tandem Aromatization of Oxygenated Furans by Framework Zinc In Zeolites. A Computational Study
Tandem Aromatization of Oxygenated Furans by Framework Zinc In Zeolites. A Computational Study Open
We have performed electronic structure calculations to characterize the active site of the zeolite CIT-6 (isomorphically substituted Zn-Beta) and to study the Diels–Alder dehydrative aromatization of methyl-5-(methoxymethyl)-furoate (MMFC)…
View article: General Acid-Type Catalysis in the Dehydrative Aromatization of Furans to Aromatics in H-[Al]-BEA, H-[Fe]-BEA, H-[Ga]-BEA, and H-[B]-BEA Zeolites
General Acid-Type Catalysis in the Dehydrative Aromatization of Furans to Aromatics in H-[Al]-BEA, H-[Fe]-BEA, H-[Ga]-BEA, and H-[B]-BEA Zeolites Open
Al, Ga, Fe, and B metal substituents have been examined for their ability to change the Brønsted acid strength of BEA zeolite and inhibit undesired hydrolysis in the production of aromatics from furan, 2-methylfuran, and 2,5-dimethylfuran.…
View article: Tandem Diels–Alder Reaction of Dimethylfuran and Ethylene and Dehydration to <i>para</i>‐Xylene Catalyzed by Zeotypic Lewis Acids
Tandem Diels–Alder Reaction of Dimethylfuran and Ethylene and Dehydration to <i>para</i>‐Xylene Catalyzed by Zeotypic Lewis Acids Open
The zeotypic Lewis acids Sn‐BEA, Zr‐BEA, and Ti‐BEA have recently been reported to catalyze the synthesis of p ‐xylene by dehydrative aromatization of the Diels–Alder product between 2,5‐dimethylfuran and ethylene. Although it has been sho…
View article: Inhibition of Xylene Isomerization in the Production of Renewable Aromatic Chemicals from Biomass-Derived Furans
Inhibition of Xylene Isomerization in the Production of Renewable Aromatic Chemicals from Biomass-Derived Furans Open
Here, inhibition of p-xylene isomerization in the presence of H-Y (Si/Al 2.6) and H-BEA (Si/Al 12.5) zeolites was studied under conditions relevant to p-xylene production from 2,5-dimethylfuran (DMF) and ethylene. Through examination of th…
View article: Adsorption in zeolites using mechanically embedded ONIOM clusters
Adsorption in zeolites using mechanically embedded ONIOM clusters Open
We have explored mechanically embedded three-layer QM/QM/MM ONIOM models for computational studies of binding in Al-substituted zeolites.
View article: Kinetic Regime Change in the Tandem Dehydrative Aromatization of Furan Diels–Alder Products
Kinetic Regime Change in the Tandem Dehydrative Aromatization of Furan Diels–Alder Products Open
Renewable production of p-xylene from [4 + 2] Diels–Alder cycloaddition of 2,5-dimethylfuran (DMF) and ethylene with H–Y zeolite catalyst in n-heptane solvent is investigated. Experimental studies varying the solid acid catalyst concentrat…