Poster Session: Computational Catalysis II

Tuesday, June 4, 2013: 5:30 PM-8:00 PM
Ballroom C (Galt House Hotel)
Fast Prediction of Polyols Reactivity at Metallic Surfaces
Jeremie Zaffran, Carine Michel, Françoise Delbecq and Philippe Sautet, ENSL-CNRS/Université de Lyon, France.
New Insight into the Adsorption Sites of Benzene in HY Zeolite: A Monte Carlo Study
Huimin Zheng, Liang Zhao, Jinsen Gao and Chunming Xu, China University of Petroleum, China.
Selective Catalytic Reduction of NOx with NH3 over Ag/Al2O3 Studied with DFT Calculations
Simon Klacar and Henrik Grönbeck, Chalmers University of Technology, Sweden.
Rh-based Mixed Alcohols Catalysts: A Computational Study on the Effect of Carbon versus Silica Supports
Vassiliki-Alexandra Glezakou, Roger Rousseau, Mark A. Gerber, Donghai Mei and Karl O. Albrecht, Pacific Northwest National Laboratory, USA.
Mechanism of Propane Ammoxidation over Mo-V-Te-Nb-O M1 Catalyst Investigated Using Density Functional Theory
Junjun Yu1, Ye Xu2 and Vadim V. Guliants1, (1)University of Cincinnati, USA, (2)Oak Ridge National Laboratory, USA.
Sintering of Pdn/Ptn (n=1, 9, 34) Monometallic Clusters on γ-Al2O3 (100) Surfaces
Nalin Fernando1, Tyne Johns2, Yue Qi3, Chang H. Kim3, Abhaya K. Datye2 and Boris Kiefer1, (1)New Mexico State University, USA, (2)University of New Mexico, USA, (3)General Motors Research and Development Center, USA.
Mechanistic Insights into Low Temperature CO Oxidation at the Au/TiO2 Interface
Wenjie Tang, I. X. Green, John Yates and Matthew Neurock, University of Virginia, USA.
A DFT Study On the Mechanism of the Selective Oxidation of Ethane over K/SBA-15 Catalyst
Daxi Wang, Bing Liu, Zhongxue Wang and Zhen Zhao, China University of Petroleum, China.
Redox Chemistry of a Lewis Acid on High-valence Doped CaO
Karoliina Honkala, Jenni Andersin, Janne Nevalaita and Hannu Häkkinen, University of Jyväskylä, Finland.
A First-principles View of the Cabrera-Mott Model of Metal Oxidation
Anders Hellman, Henrik Grönbeck and Jakub Baran, Chalmers University of Technology, Sweden.
Evidence for a Water-catalyzed Mechanism in the Activation of H2O2 by Methyltrioxorhenium
Taeho Hwang, Bryan Goldsmith, Baron Peters and Susannah L. Scott, University of California Santa Barbara, USA.