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Computational Catalysis III

Wednesday, November 19, 2008: 3:15 PM
401/402 (Marriott Philadelphia Downtown)

Description:
TBA


Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Low Pressure (01g), Computational Molecular Science and Engineering Forum (21)


Chair:
Suljo Linic
Email: linic@umich.edu

CoChair:
Erik E. Santiso
Email: esantiso@mit.edu


3:15 PM
(529a) DFT Study of the Dissociation of H2O and H2 on áAl2O3 Supported Pt Clusters
Jennifer Synowczynski, Jan Andzelm and Dion Vlachos

3:40 PM
(529b) Insights into Partial Oxidation and Reforming of Ethane on Pt: Density Functional Theory
Ying Chen and Dion Vlachos

4:05 PM
(529c) DFT Analysis of the Quantitative Effects of Ion Pairing and Sterics for 1-Hexene Polymerization Catalyzed by Mixed Cp′/ArO Complexes
Kendall T. Thomson, Thomas A. Manz, James M. Caruthers, W. Nicholas Delgass, Khamphee Phomphrai, Mahdi M. Abu-Omar, Shalini Sharma, Grigori A. Medvedev, Krista A. Novstrup and Andrew E. Fenwick

4:30 PM
(529d) A DFT Study of the Structure-Function-Performance Relationship of Group 4 Metallocenes
Heidrun Gruber-Woelfler, Michaela Flock, Joerg Sassmannshausen and Johannes G. Khinast

4:55 PM
(529e) First Principle Calculations of Supported Catalysts: CO Binding on MgO Supported Gold Clusters and Nanoparticles
Giannis Mpourmpakis and Dion Vlachos

5:20 PM
(529f) Theoretical Investigation of the Rh(TFA)3(CO)2 Catalyst for the Oxidative Carbonylation of Toluene to P-Toluic Acid
Andrew Behn, Alexis T. Bell and Martin Head-Gordon
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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