Computational Catalysis II

Chair(s):
Gomes, J., Chevron
Co-chair(s):
Keith, J., University of Pittsburgh

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.

Papers:
12:30 PM
(344a) First Principles Light Alkane Dehydrogenation over Pt and Pt Alloys
12:50 PM
(344b) Elucidating the Mechanism for the Catalytic Hydrodeoxygenation of Phenols
1:10 PM
(344c) Comparison of Multi-Adsorbate Interaction Models for NO Catalytic Oxidation
1:30 PM
(344d) Scaling Relationships on Transition Metals in Presence of Coadsorbates
1:50 PM
(344e) Fundamental Understating of Aqueous-Phase Acetic Acid Ketonization over Zirconia
2:10 PM
(344f) Rationalising the Relation Between Adlayer Structure and Observed Kinetics in CO Oxidation on Pd(111)
2:30 PM
(344g) The Hydrodechlorination Mechanism of 1,2-Dichloroethane over Platinum Catalysts

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Pricing

Individuals

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