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Publications
Proceedings
2009 Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis I: Methodology
2009 Annual Meeting
Session: Computational Catalysis I: Methodology
Chair
John R. Kitchin
, Carnegie Mellon University
Presentations
08:30 AM
(18a) A First-Principles Approach for Predicting the Rate Coefficient for n-Alkane Cracking in Zeolites
Joseph A. Swisher, Alexis T. Bell, Berend Smit, Niels Hansen, Frerich J. Keil, Theo Maesen
08:50 AM
(18b) Intrinsic and Apparent Kinetics for the Alkylation of Benzene Over H-ZSM-5 – A Multiscale Investigation From the Molecular Level to the Reactor
Niels Hansen, Jasper M. Van Baten, Alexis T. Bell, Frerich J. Keil
09:10 AM
(18c) A New Solid State Table for Predicting Coverage Dependent Adsorption Energies On Transition Metal Surfaces
John R. Kitchin, Nilay Inoglu, Spencer Miller
09:30 AM
(18d) First-Principles Investigation of Alkali Promotion Mechanism in Oxidation Reactions Over Ag(111) Surfaces
Suljo Linic
09:50 AM
(18e) Kinetic Monte Carlo Simulation of Surface Segregation in Platinum-Based Alloys Under O2 Adsorption and Reaction
10:10 AM
(18f) Periodic DFT Study of the Effect of Uniform Electric Field On Chemisorption of Molecules On Pt(111) Surface
Prashant Deshlahra
10:30 AM
(18g) Statistics of Adsorption Sites During Oxygen Adsorption On Pt(111)
Chao Wu, David Schmidt, Jason Bray, Rachel Getman
