Computational Catalysis IV: Nanoparticles and Homogeneous Catalysts | AIChE

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Computational Catalysis IV: Nanoparticles and Homogeneous Catalysts

Chair(s)

Heyden, A., University of South Carolina

This is a continuation of Computational Catalysis III

Presentations

3:15 PM
(301a) Support Effects On the Catalytic Properties of Pt-Au and Pt-Ni Bimetallic Nanoparticles: A Multi-Scale Simulation Study
3:36 PM
(301b) Effect of Cluster Size On CO Adsorption and Dissociation On Cobalt Catalysts: DFT Studies Using Cluster Models
3:57 PM
(301c) Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitric Oxide with Ammonia in the Presence of Oxygen On H-Form Zeolites
4:18 PM
(301d) The Reaction of Tetramethylallene with Rh2(CO)4Cl2. A Combined in-Situ Vibrational Spectroscopies, Spectral Reconstruction and DFT Study
4:39 PM
(301e) Effects of Ligand Composition On the Activity of Rh(III) for the Oxidative Carbonylation of Toluene to p-Toluic Acid
5:00 PM
(301f) Autoacceleration in L-Proline-Catalyzed Aldol-Type Reactions: A DFT and Microkinetic Modeling Study
5:21 PM
(301g) Ammonia-Assisted Methanol Oxidation by Methanol Dehydrogenase Enzyme

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