Catalysis and Reaction Engineering Division |
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| Session 469 - Computational Catalysis II | |||
| TBA | |||
| Chair: | Kendall T. Thomson | ||
| CoChair: | Erik E. Santiso | ||
| CoSponsor(s): | Computational Molecular Science and Engineering Forum Low Pressure |
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| 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, William F. Schneider |
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| 469b | Evaluating Uncertainty In Ab Initio Phase Diagrams of Oxygen on Pt and Au(111) Spencer D. Miller, John R. Kitchin |
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| 469c | Electrochemical 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 |
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| 469d | A First Principles Study of the Poisoning Effects of Sulfur on Pt3Co(111) Devina Pillay, Michelle D. Johannes |
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| 469e | First Principles, Atomistic Thermodynamics for Sulfur Poisoning of Cu Water Gas Shift Catalysts Nilay Inoglu, John R. Kitchin |
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| 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, Jose A. Romagnoli |
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