Fund - Theory in Catalysis - Session 2p

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

Tailoring Surface Chemical Properties using Electronic Structure Theory

Jens K. Nørskov, Technical University of Denmark

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

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

Break

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

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

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

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