Computational Catalysis IV | AIChE

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Computational Catalysis IV

Chair(s)

Getman, R. B., Clemson University

Co-chair(s)

Christopher, P., University of California, Santa Barbara

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

8:30 AM
(239a) Theoretical Investigation of Ethylene Glycol Reforming Over Pt(111) in Vapor and Aqueous Environments
8:45 AM
(239b) Designing Catalysts Using Predictions of Hydrocarbon and Oxygenate Adsorption Energies
9:00 AM
(239c) Effect of Palladium Surface Structure On the Hydrodeoxygenation of Organic Acids
9:15 AM
(239d) Computational Design of Copper Containing Bimetallic Syn-Gas to Ethanol Catalysts
9:30 AM
(239e) Improved Catalytic Reactivity of PdFe Bimetallic Catalysts Towards the Deoxygenation of Phenolic Compounds: A Density Functional Theory Study
9:45 AM
(239f) Multiscale Kmc-DFT Simulation On Bimetallic Catalysts
10:00 AM
(239g) Investigation of Hydrogen Spillover Pathways On a Bimetallic Hydrogenation Catalyst
10:15 AM
(239h) Understanding the Alcohol Dehydration On Metal Oxides
10:30 AM
(239i) CeO2-Supported Ni Catalysts For CO2 Methanation
10:45 AM
(239j) Effects of Doped N On the Reaction of Alkyne Hydrochlorination Catalyzed By Graphene Supported Au Based Catalyst

Topics 

Catalysis

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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

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