Wednesday, November 19, 2008: 12:30 PM-3:00 PM
401/402 (Marriott Philadelphia Downtown)

Catalysis and Reaction Engineering Division (20)

#469 - Computational Catalysis II (20014)
Chair:Kendall T. Thomson
CoChair:Erik E. Santiso
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
Low Pressure (01g)
12:30 PMFirst Principles Investigation of Water Dissociation on Cu, Au, and Pt-Group Metals
Abhijit A. Phatak, Kendall T. Thomson, W. Nicholas Delgass, Fabio H. Ribeiro, William F. Schneider
12:55 PMEvaluating Uncertainty In Ab Initio Phase Diagrams of Oxygen on Pt and Au(111)
Spencer D. Miller, John R. Kitchin
1:20 PMElectrochemical Stability and Surface Segregation Tendencies of Core-Shell Structures. A Density Functional Theory Study
Gustavo E. Ramirez-Caballero, Yuguang Ma, J. Rafael Callejas-Tovar, Perla B. Balbuena
1:45 PMA First Principles Study of the Poisoning Effects of Sulfur on Pt3Co(111)
Devina Pillay, Michelle D. Johannes
2:10 PMFirst Principles, Atomistic Thermodynamics for Sulfur Poisoning of Cu Water Gas Shift Catalysts
Nilay Inoglu, John R. Kitchin
2:35 PMDFT Estimation of the Adsorption Energy of CO on Ni, Ru and Rh Surfaces with Different Morphologies
Rajib Mukherjee, Francisco R. Hung, James J. Spivey, Jose A. Romagnoli

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