Catalysis and Reaction Engineering Division | |||
| Session 688 - Computational Catalysis III | |||
| This is the third of three sessions devoted to all aspects of using computational techniques to understand catalytic phenomena. | |||
| Chair: | Will Medlin | ||
| CoChair: | Suljo Linic | ||
| 688a | A Reaction Mechanism for the Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-Zsm-5 Niels Hansen, Andreas Heyden, Alexis T. Bell, Frerich J. Keil | ||
| 688b | A First Principles Analysis of the Ensemble Effects in the Synthesis of Vinyl Acetate over Pd/Au Substrates Craig P. Plaisance, Matthew Neurock | ||
| 688c | Molecular Dynamics Simulations of the Dissociation of Hydrogen on Single Crystal Surfaces Using Neural Networks Jeffery J. Ludwig, Dionisios G. Vlachos | ||
| 688d | First Principles and Kinetic Monte Carlo Investigations of Pd-Based Metallic Membranes for Hydrogen Separation Joydeep Mukherjee, Suljo Linic | ||
| 688e | A Detailed Theoretical Study of the Mechanism and Energetics of Methane to Methanol Conversion by Cis-Platin and Catalytica Ankan Paul, Charles B. Musgrave | ||
| 688f | Dft-Based Thermodynamic Analysis of Reactivity of Ptxpdy Alloy Clusters Sergio R. Calvo, Perla B. Balbuena | ||
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