Poster Session: Computational Catalysis II

P-Tu-BRC-35

Fast Prediction of Polyols Reactivity at Metallic Surfaces
Jeremie Zaffran, Carine Michel, Françoise Delbecq and Philippe Sautet, ENSL-CNRS/Université de Lyon, France.

P-Tu-BRC-36

Insight into the Catalytic Behavior of TiO₂-supported Sub-nanometer Pd₇ Cluster: A Density Functional Study
Wei An and Ping Liu, Brookhaven National Laboratory, USA.

P-Tu-BRC-37

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.

P-Tu-BRC-38

Selective Catalytic Reduction of NO_x with NH₃ over Ag/Al₂O₃ Studied with DFT Calculations
Simon Klacar and Henrik Grönbeck, Chalmers University of Technology, Sweden.

P-Tu-BRC-39

Theory of Alkyl Adsorption on Transition Metal Surfaces: Effects of Metal Composition and Adsorbate Structure
Matthew M. Montemore and J. Will Medlin, University of Colorado, USA.

P-Tu-BRC-40

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.

P-Tu-BRC-41

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.

P-Tu-BRC-42

Towards the Rational Design of Catalytic Reactions: A First-Principles Based Approach from Atoms to the Reactor
Matteo Maestri and Alberto Cuoci, Politecnico di Milano, Italy.

P-Tu-BRC-43

Sintering of Pd_n/Pt_n (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.

P-Tu-BRC-44

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.

P-Tu-BRC-45

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.

P-Tu-BRC-46

Redox Chemistry of a Lewis Acid on High-valence Doped CaO
Karoliina Honkala, Jenni Andersin, Janne Nevalaita and Hannu Häkkinen, University of Jyväskylä, Finland.

P-Tu-BRC-47

Cluster Expansions of Coverage Dependent CO Binding on Pd
John Clay, University of Notre Dame, USA.

P-Tu-BRC-48

A First-principles View of the Cabrera-Mott Model of Metal Oxidation
Anders Hellman, Henrik Grönbeck and Jakub Baran, Chalmers University of Technology, Sweden.

P-Tu-BRC-49

Density Functional Theory Study of Oxygen Sources for Catalytic NO Oxidation on LaCoO₃ Perovskite
Michael Penninger, University of Notre Dame, USA.

P-Tu-BRC-50

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.

P-Tu-BRC-51

A Computational Approach for the Rational Design of Bimetallic Clusters for Ethanol Formation from Syn-gas
Ming He, Clemson University, USA.