21st National Annual Meeting (June 7-12, 2009): Fund - Theory in Catalysis

Monday, June 8, 2009: 1:30 PM-5:20 PM

Bayview Room (Hyatt Regency San Francisco)

Chairs:

William F. Schneider and Suljo Linic

1:30 PM

OE08

Development and Application of Fast Transition State-Finding Strategies for Catalyzed Reactions
Anthony Goodrow, University of California Berkeley; Alexis T. Bell, University of California Berkeley; Martin Head-Gordon, University of California Berkeley

1:50 PM
Keynote

KE01

Tailoring Surface Chemical Properties using Electronic Structure Theory
Jens K. Nørskov, Technical University of Denmark

2:30 PM

OE09

A First-Principles Study of Ethylene Transformation on M(111) (M = Pd, Pt, Ni, and Rh)
Hristiyan Aleksandrov, Technische Universität München; Zhao-Xu Chen, Nanjing University; Duygu Basaran, Technische Universität München; Lyudmila Moskaleva, Technische Universität München; Qiao Sun, Technische Universität München; Notker Rösch, Technische Universität München

2:50 PM

OE10

Adaptive Kinetic Monte Carlo Simulation of Methanol Decomposition on Cu(110)
Donghai Mei, Pacific Northwest National Laboratory; Lijun Xu, Oak Ridge National Laboratory; Graeme Henkelman, University of Texas at Austin

3:10 PM

Break

3:40 PM

OE11

Catalyzing the Catalyst: Hydrogen Dissociation and Spillover on Pd Impurities in Cu(111) but not in Au(111)
John R. Kitchin, Carnegie Mellon University; Heather L. Tierney, Tufts University; Ashleigh E. Baber, Tufts University; E. Charles H. Sykes, Tufts University

4:00 PM

OE12

Catalytic Surfaces under a Pressure of Gas: Insights from Simulations
Philippe Sautet, University of Lyon; Daniel Torres, University of Lyon; Detre Teschner, Fritz-Haber-Institut der Max-Planck-Gesellschaft; Axel Knop-Gericke, Fritz-Haber-Institut der Max-Planck-Gesellschaft; Robert Schloegl, Fritz-Haber-Institut der Max-Planck-Gesellschaft

4:20 PM
Keynote

KE02

Adsorption and Reaction Steps in Nanoporous Systems: Accurate Prediction by Quantum Chemistry and Molecular Statistics
Joachim Sauer, Humboldt University; Kaido Sillar, Humboldt University; Stian Svelle, University of Oslo; Christian Tuma, Humboldt University; Torsten Kerber, Humboldt University

5:00 PM

OE13

Adsorbate-Adsorbate Interactions in Metal Surfaces: DFT and Ab-initio Thermodynamic Studies of Pressure- and Temperature-dependent Impact of Alkalis on Surface Reactions of Electronegative Adsorbates
Suljo Linic, University of Michigan; Hongliang Xin, University of Michigan

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