Poster Session: Computational Catalysis I

Monday, June 3, 2013: 5:30 PM-8:00 PM
Ballroom C (Galt House Hotel)
Surface Transport Process of Benzene on ZSM-5 Studied by Molecular Dynamics Simulation
Dong Zhai, Liang Zhao and Jinsen Gao, China University of Petroleum, China.
Electronic Structure of gamma-Al2O3: Properties and Implication on Supported Catalysts
Samantha Flores López, Instituto Mexicano del Petróleo, Mexico.
Carbon Dioxide Activation and Reduction on Ceria (110)
Zhuo Cheng, Brent J. Sherman and Cynthia S. Lo, Washington University in St. Louis, USA.
Surface Oxygen Chemistry of Undoped and Doped Ceria
Venkatesh Botu1, Ashish Mhadeshwar2 and Ramamurthy Ramprasad1, (1)University of Connecticut, USA, (2)Exxonmobil Corporation, USA.
First-Principles Prediction of Stable Bimetallic Nanoparticle Configurations for Catalysis Research
Teck Leong Tan1, Lin-Lin Wang2, Duane Johnson2,3 and Kewu Bai1, (1)Institute of High Performance Computing Singapore, Singapore, (2)Ames Laboratory, USA, (3)Iowa State University, USA.
A DFT Study of Dimethyl Ether Carbonylation on Mordenite
Dominik Bjørn Rasmussen1, Burcin Temel2, Poul Georg Moses2, Jakob M. Christensen1, Jan Rossmeisl1, Anders Riisager1 and Anker D. Jensen1, (1)Technical University of Denmark, Denmark, (2)Haldor Topsøe A/S, Denmark.
Role of Ceria Doping into Anatase on the Adsorption of Sulfur-Containing Compounds: A DFT Study
Siddarth Sitamraju, Michael Janik and Chunshan Song, Pennsylvania State University, USA.
DFT Study of Acetaldehyde Hydrodeoxygenation Mechanisms on Ru and RuO2 Catalysts
Byeongjin Baek and Lars C. Grabow, University of Houston, USA.
Effect of Realistic CO Coverages on the Fischer-Tropsch Kinetics
Mingkun Zhuo, Arghya Banerjee and Mark Saeys, National University of Singapore, Singapore.
First-Principles Investigations of Metal Catalyst Stabilization by Atomic Layer Deposition (ALD) for Glycerol Reforming
Bin Liu, Argonne National Laboratory, USA and Jeffrey P. Greeley, Purdue University, USA.
Deoxygenation of Lignin-Derived Monomeric Compounds: Computational and Experimental Results
Yufeng Zhao, Qiang Xu and Singfoong Cheah, National Renewable Energy Laboratory, USA.
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics
Kristof De Wispelaere, Karen Hemelsoet, Samuel Moors, Jeroen Van der Mynsbrugge, Michel Waroquier and Veronique Van Speybroeck, Ghent University, Belgium.
Density Functional Modeling of the Interaction of Noble Metal Clusters with the Zeolite or Oxide Support
Georgi Vayssilov, Petko Petkov and Hristiyan Aleksandrov, University of Sofia, Bulgaria.