Session: Computational Catalysis IV: Nanoparticles and Homogeneous Catalysts (2009 Annual Meeting)

Description:

This is a continuation of Computational Catalysis III

Sponsor:

Catalysis and Reaction Engineering Division

Chair:

Andreas Heyden
Assistant Professor
University of South Carolina
Department of Chemical Engineering
301 South Main Street
Columbia, SC 29208
Phone Number: 803-777-5025
Fax Number: 803-777-8265
Email: heyden@cec.sc.edu

Co-Chair:

William F. Schneider

Papers:

301a

Support Effects On the Catalytic Properties of Pt-Au and Pt-Ni Bimetallic Nanoparticles: A Multi-Scale Simulation Study
Brian H. Morrow, The University of Oklahoma; Alberto Striolo, The University of Oklahoma

301b

Effect of Cluster Size On CO Adsorption and Dissociation On Cobalt Catalysts: DFT Studies Using Cluster Models
Nianthrini Balakrishnan, University of South Florida; Venkat R. Bhethanabotla, University of South Florida; Babu Joseph, University of South Florida

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, Hamburg University of Technology; Frerich J. Keil, Hamburg University of Technology

301d

The Reaction of Tetramethylallene with Rh2(CO)4Cl2. A Combined in-Situ Vibrational Spectroscopies, Spectral Reconstruction and DFT Study
Feng Gao, Institute of Chemical and Engineering Sciences; Effendi Widjaja, Institute of Chemical and Engineering Sciences; Chacko Jacob, Institute of Chemical and Engineering Sciences; Marc Garland, Institute of Chemical and Engineering Sciences

301e

Effects of Ligand Composition On the Activity of Rh(III) for the Oxidative Carbonylation of Toluene to p-Toluic Acid
Andrew Behn, University of California, Berkeley; Joseph Zakzeski, University of California, Berkeley; Martin Head-Gordon, University of California, Berkeley; Alexis T. Bell, University of California, Berkeley

301f

Autoacceleration in L-Proline-Catalyzed Aldol-Type Reactions: A DFT and Microkinetic Modeling Study
Ivan A. Konstantinov, Northwestern University; Linda Broadbelt, Northwestern University

301g

Ammonia-Assisted Methanol Oxidation by Methanol Dehydrogenase Enzyme
Ancy Kunjumon, Louisiana Tech University; Daniela S. Mainardi, Louisiana Tech University

See more of this Group/Topical: Catalysis and Reaction Engineering Division

<< Previous Session | Next Session >>