Computational Catalysis III: Biomass Chemistry | AIChE

Other Sites & Tools

Technical Groups

Computational Catalysis III: Biomass Chemistry

Chair(s)

Mpourmpakis, G., University of Pittsburgh

Co-chair(s)

Mayes, H., University of Michigan

This session focuses on the use of computational methods such as quantum chemistry, Monte Carlo methods, molecular dynamics and microkinetic modeling in catalysis applications for the production of energy, including the chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Presentations

12:30 PM
(520a) Selective C-O Bond Cleavage of Diphenyl Ether over the Supported Palladium Catalyst
12:50 PM
(520b) Metal Core/Surface Oxide Shell Catalysts for C-O Bond Activation
1:05 PM
(520c) A Periodic DFT Study of the Influence of Lewis Acid Site Speciation on Ethanol Dehydration in Zeolites
1:20 PM
(520d) Mechanistic Study of Regio-Selective Ring-Opening Reactions of Mono-Substituted Epoxides Using Lewis Acid Catalysts
1:35 PM
(520e) Understanding the p-Xylene Formation Mechanism from Dimethylfuran and Ethanol
1:50 PM
(520f) Role of Enol-Keto Tautomerization in m-Cresol Selective Hydrogenation on Ni(111) and Nife(111) Surface
2:05 PM
(520g) Developing Multi-Scale Models of Bimetallic Catalysts for the Hydrodeoxygenation of Bio-Oil Compounds
2:20 PM
(520h) Combined Density Functional Theory and Molecular Dynamics Study of Aqueous Reforming of Glycerol on Pt (111) Via Competitive C-H and O-H Dehydrogenation
2:35 PM
(520i) Molecular Dynamics Simulations of Aldol Condensation Catalyzed By Alkylamine-Functionalized Crystalline Silica Surfaces

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

More Conference Links