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Computational Catalysis II

Wednesday, November 19, 2008: 12:30 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:
Kendall T. Thomson
Email: thomsonk@purdue.edu

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


12:30 PM
(469a) First Principles Investigation of Water Dissociation on Cu, Au, and Pt-Group Metals
Abhijit A. Phatak, Kendall T. Thomson, W. Nicholas Delgass, Fabio H. Ribeiro and William F. Schneider

12:55 PM
(469b) Evaluating Uncertainty In Ab Initio Phase Diagrams of Oxygen on Pt and Au(111)
Spencer D. Miller and John R. Kitchin

1:20 PM
(469c) Electrochemical Stability and Surface Segregation Tendencies of Core-Shell Structures. A Density Functional Theory Study
Gustavo E. Ramirez-Caballero, Yuguang Ma, Rafael Callejas-Tovar and Perla B. Balbuena

1:45 PM
(469d) A First Principles Study of the Poisoning Effects of Sulfur on Pt3Co(111)
Devina Pillay and Michelle D. Johannes

2:10 PM
(469e) First Principles, Atomistic Thermodynamics for Sulfur Poisoning of Cu Water Gas Shift Catalysts
Nilay Inoglu and John R. Kitchin

2:35 PM
(469f) DFT Estimation of the Adsorption Energy of CO on Ni, Ru and Rh Surfaces with Different Morphologies
Rajib Mukherjee, Francisco R. Hung, James J. Spivey and Jose A. Romagnoli
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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