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Computational Catalysis III: Oxides and Oxide-Supported Transition Metals

Monday, November 9, 2009: 3:15 PM
Lincoln E (Gaylord Opryland Hotel)

Description:
This is continuation of Computational Catalysis II


Sponsor:
Catalysis and Reaction Engineering Division


Chair:
Randall J. Meyer
Email: rjm@uic.edu

Co-Chair:
John R. Kitchin
Email: jkitchin@andrew.cmu.edu


3:15 PM
(139a) Environmental Effects On Reactivity at the RuO2(110) Surface
Hangyao Wang and William F. Schneider

3:36 PM
(139b) Theoretical Investigation of the Water-Gas Shift Reaction at the Three-Phase Boundary of TiO2 Supported Metal Clusters
Salai C. Ammal and Andreas Heyden

3:57 PM
(139c) QUANTUM MODELING of H2 and H2 O CHEMISTRY ON Pt/α-Al2O3
Jennifer Synowczynski, Jan Andzelm and Dion Vlachos

4:18 PM
(139d) Theoretical Study of Propane Activation Over Cluster Models of the Surface Ab Planes of Mo-V-Te-Nb-O M1 Phase
Agalya Govindasamy, Ye Xu, Junjun Yu and Vadim V. Guliants

4:39 PM
(139e) Investigation of the Catalytically Active Site in Oxidation Catalysis by Gold: Insights From First Principles
Siris Laursen and Suljo Linic

5:00 PM
(139f) Charging of Metal Oxide Supported Au Clusters and Its Effect On the CO Oxidation Reaction
Giannis Mpourmpakis and Dionisios G. Vlachos

5:21 PM
(139g) Kinetic Monte Carlo Simulation for NO Oxidation Over (√5x√5)R27° Pdo(101)
Jelena Jelic, Karsten Reuter and Randall J. Meyer
See more of this Group/Topical: Catalysis and Reaction Engineering Division