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