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Computational Catalysis IV: Nanoparticles and Homogeneous Catalysts

Tuesday, November 10, 2009: 3:15 PM
Lincoln A (Gaylord Opryland Hotel)

Description:
This is a continuation of Computational Catalysis III


Sponsor:
Catalysis and Reaction Engineering Division


Chair:
Andreas Heyden
Email: heyden@cec.sc.edu

Co-Chair:
William F. Schneider
Email: wschneider@nd.edu


3:15 PM
(301a) Support Effects On the Catalytic Properties of Pt-Au and Pt-Ni Bimetallic Nanoparticles: A Multi-Scale Simulation Study
Brian H. Morrow and Alberto Striolo

3:36 PM
(301b) Effect of Cluster Size On CO Adsorption and Dissociation On Cobalt Catalysts: DFT Studies Using Cluster Models
Nianthrini Balakrishnan, Venkat R. Bhethanabotla and Babu Joseph

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
Till C. Brüggemann and Frerich J. Keil

4:18 PM
(301d) The Reaction of Tetramethylallene with Rh2(CO)4Cl2. A Combined in-Situ Vibrational Spectroscopies, Spectral Reconstruction and DFT Study
Feng Gao, Effendi Widjaja, Chacko Jacob and Marc Garland

4:39 PM
(301e) Effects of Ligand Composition On the Activity of Rh(III) for the Oxidative Carbonylation of Toluene to p-Toluic Acid
Andrew Behn, Joseph Zakzeski, Martin Head-Gordon and Alexis T. Bell

5:00 PM
(301f) Autoacceleration in L-Proline-Catalyzed Aldol-Type Reactions: A DFT and Microkinetic Modeling Study
Ivan A. Konstantinov and Linda Broadbelt

5:21 PM
(301g) Ammonia-Assisted Methanol Oxidation by Methanol Dehydrogenase Enzyme
Ancy Kunjumon and Daniela S. Mainardi
See more of this Group/Topical: Catalysis and Reaction Engineering Division