2009 Annual Meeting

Session: Computational Catalysis IV: Nanoparticles and Homogeneous Catalysts

Chair

Andreas Heyden, University of South Carolina

Presentations

03:15 PM

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

03:36 PM

(301b) Effect of Cluster Size On CO Adsorption and Dissociation On Cobalt Catalysts: DFT Studies Using Cluster Models
Nianthrini Balakrishnan

03:57 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, Frerich J. Keil

04:18 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, Marc Garland

04:39 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, Alexis T. Bell

05:00 PM

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

05:21 PM

(301g) Ammonia-Assisted Methanol Oxidation by Methanol Dehydrogenase Enzyme