Preliminary Program subject to change
20009 Computational Catalysis II
OverviewTBA
Primary SponsorCatalysis and Reaction Engineering Division (20)
Co-Sponsor(s)Low Pressure (01g), Computational Molecular Science and Engineering Forum (21)

Chair

Kendall T. Thomson
Chemical Engineering
Purdue University
Forney Hall of Chemical Engineering
480 Stadium Mall Dr.
West Lafayette, IN 47907
Phone Number: 765-496-6706
Email: thomsonk@purdue.edu

CoChair

William F. Schneider
Chemical and Biomolecular Engineering
University of Notre Dame
182 Fitzpatrick Hall
Notre Dame, IN 46556
Phone Number: 5746318754
Email: wschneider@nd.edu
Adsorption And Diffusion Of Transition Metal Clusters Over γ-Alumina
N. Aaron Deskins, Donghai Mei and Michel Dupuis, Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, WA 99352
Near-Surface Alloys For Hydrogen-Based Chemistry
Peter A. Ferrin1, Shampa Kandoi2, Junliang Zhang3, Radoslav R Adzic3 and Manos Mavrikakis1, (1)Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706, (2)University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706, (3)Brookhaven National Laboratories, NY
A First-Principles Investigation Of The Adsorption Of Substituted Cyclohexanes On Iridium Surfaces
Ye Xu, Center for Nanophase Materials Sciences, and Chemical Sciences Division, Oak Ridge National Laboratory, P.O. Box 2008, MS-6493, Oak Ridge, TN 37831-6493 and Daniel E. Resasco, CBME, University of Oklahoma, 100 E. Boyd, Norman, OK 73019
Trends In Coverage Dependence Of Oxygen Adsorption On Noble Metals
John Kitchin, Department of Chemical Engineering, Carnegie Mellon University, 5000 Forbes Ave, 2208C Doherty Hall, Pittsburgh, PA 15213
A Combined Theoretical And Experimental Study Of Cobalt Carbonyl Co Hydrogenation Catalysts
Randall Meyer1, Jerome Rathke2 and Robert Klingler2, (1)Department of Chemical Engineering, University of Illinois at Chicago, 810 S Clinton, Chicago, IL 60607-7000, (2)Chemical Engineering Division, Argonne National Laboratory, 9700 S Cass Ave., Argonne, IL 60439
Characterization of Acidic Groups in Functionalized Mesoporous Silica Using Quantum Chemical Simulations
Dinesh C. Yeragi, Iowa State University, 3051 Sweeney Hall, Ames, IA 50011, Sarah L. Hruby, Chemical and Biological Engineering, Iowa State University, 2114 Sweeney Hall, Ames, IA 50011, Glenn L. Schrader, Chemical and Environmental Engineering, University of Arizona, 108 Harshbarger Building, Tuscon, AZ 85721 and Brent H. Shanks, Department of Chemical and Biochemical Engineering, Iowa State Univeristy, 2119 Sweeney Hall, Iowa State University, Ames, IA 50011

Catalysis and Reaction Engineering Division