2006 AIChE Annual Meeting

Session: Computational Catalysis I

This is the first of two sessions devoted to all aspects of using computational techniques to understand catalytic phenomena.

Chair

Suljo Linic, University of Michigan

Co-Chair

John Kitchin, Carnegie Mellon University

Presentations

08:30 AM

(628a) Nitrous Oxide Decomposition over Fe-Zsm-5 in the Presence of Nitric Oxide: a Comprehensive Dft Study

Andreas Heyden, Niels Hansen, Alexis T. Bell, Frerich J. Keil

08:55 AM

(628b) A Theoretical Comparative Study of Fischer-Tropsch Synthesis on Fe and Co Surfaces

Rahul P. Nabar, Amit A. Gokhale, Manos Mavrikakis

09:20 AM

(628c) Heterogeneous Catalysis by Gold: Oxide-Specific O2 Interactions with Supported Gold

Siris Laursen, Suljo Linic

09:45 AM

(628d) A Dft Study of Olefin Polymerization by Ti and Zr Single-Site Catalysts Containing Mixed Cyclopentadienyl/Aryloxide Ligation

Thomas A. Manz, Grigori A. Medvedev, Krista A. Novstrup, W. Nicholas Delgass, Mahdi Abu-Omar, Kendall T. Thomson, James M. Caruthers

10:10 AM

(628e) Correlating Electronic Properties of Bimetallic Surfaces with Reaction Pathways of C2 Hydrocarbons

Amit Goda, Mark A. Barteau, Jingguang G. Chen

10:35 AM

(628f) Ab Initio Studies of Oxygen Electroreduction on Pd and Pd/3d Metal Alloys

Eduardo J. Lamas, Perla Balbuena