Poster Session: Computational Catalysis I

P-M-BRC-40

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.

P-M-BRC-41

Establishing the Connection between Geometric and Electronic Structures of Oxygen Species on Ag Surfaces: First-principles DFT and Monte Carlo Studies
Matthew Morabito, Hongliang Xin and Suljo Linic, University of Michigan, USA.

P-M-BRC-42

Electronic Structure of gamma-Al₂O₃: Properties and Implication on Supported Catalysts
Samantha Flores López, Instituto Mexicano del Petróleo, Mexico.

P-M-BRC-43

Carbon Dioxide Activation and Reduction on Ceria (110)
Zhuo Cheng, Brent J. Sherman and Cynthia S. Lo, Washington University in St. Louis, USA.

P-M-BRC-45

Surface Oxygen Chemistry of Undoped and Doped Ceria
Venkatesh Botu¹, Ashish Mhadeshwar² and Ramamurthy Ramprasad¹, (1)University of Connecticut, USA, (2)Exxonmobil Corporation, USA.

P-M-BRC-46

First-Principles Prediction of Stable Bimetallic Nanoparticle Configurations for Catalysis Research
Teck Leong Tan¹, Lin-Lin Wang², Duane Johnson^2,3 and Kewu Bai¹, (1)Institute of High Performance Computing Singapore, Singapore, (2)Ames Laboratory, USA, (3)Iowa State University, USA.

P-M-BRC-47

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.

P-M-BRC-48

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.

P-M-BRC-49

DFT Study of Acetaldehyde Hydrodeoxygenation Mechanisms on Ru and RuO₂ Catalysts
Byeongjin Baek and Lars C. Grabow, University of Houston, USA.

P-M-BRC-50

Effect of Realistic CO Coverages on the Fischer-Tropsch Kinetics
Mingkun Zhuo, Arghya Banerjee and Mark Saeys, National University of Singapore, Singapore.

P-M-BRC-51

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.

P-M-BRC-52

Deoxygenation of Lignin-Derived Monomeric Compounds: Computational and Experimental Results
Yufeng Zhao, Qiang Xu and Singfoong Cheah, National Renewable Energy Laboratory, USA.

P-M-BRC-53

Development of Stable and Active Transition Metal Catalysts for Reactions in Complex Conditions
Lizzie Bollmann, Clemson University, USA.

P-M-BRC-54

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.

P-M-BRC-55

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.