Computational Catalysis I

Chair(s):
Mhadeshwar, A. B., University of Connecticut
Co-chair(s):
Linic, S., 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.

Papers:
12:30 PM
(81a) Theoretical Investigation of the H2 Oxidation On the Sr2Fe1.5Mo0.5O6-d (001) Perovskite Structure Under Anodic Solid Oxide Fuel Cell Conditions
12:50 PM
(81b) DFT Studies On Adsorption, Diffusion, and Clustering of Cu and Au On the Non-Polar ZnO(10-10) Surface
1:10 PM
(81c) Mechanistic Analysis of the Selective Hydrogenation of Acetylene and Crotonaldehyde Over NiZn
1:30 PM
(81d) Computational Modeling of Reconstruction Templated Adsorption On the Magnetite(001) Surface
1:50 PM
(81e) Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation
2:10 PM
(81f) Quantum Dynamical Modeling of CO2 Reduction Using Heterogenous Photocatalysis
2:30 PM
(81g) Mechanistic Study of CO Oxidation On Supported Gold Nanoparticles: How Nanoparticle Restructuring Impacts Reaction Energetics

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Individuals

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