2011 Annual Meeting

Session: Computational Catalysis III

Chair

Michael J. Janik, Pennsylvania State University

Co-Chair

Maria Curet-Arana, University of Puerto Rico - Mayaguez

Presentations

03:15 PM

(147a) Density Functional Theory Research On Mechanisms and Rate-Determining States of Cyclohexanone Ammoximation Over Titanium Silicalite-1
Yanying QI

03:35 PM

(147b) Understanding Hydrocarbon Reactivity In Zeolites with Molecular Dynamics Simulations
Paul M. Zimmerman, Alexis T. Bell

03:55 PM

(147c) A Theoretical Investigation of the Methylation of Olefins by Surface Methyl Groups On Zeolites
Mark N. Mazar, Saleh Al Hashimi, Aditya Bhan, Matteo Cococcioni

04:15 PM

(147d) Density Functional Theory Study of Propane Ammoxidation Over Mo-V-Te-Nb-O M1 Catalyst
Vadim V. Guliants, Muthukumar Kaliappan

04:35 PM

(147e) Active Sites for Olefin Metathesis On WO3 Catalysts : A Density Functional Theory Study
Zhuo Cheng, Cynthia S. Lo

04:55 PM

(147f) Role of Ceria In Ti0.9Ce0.1O2 Materials for Adsorptive Desulfurization
Michael J. Janik, Siddharth Sitamraju, Jiahua Guo, Chunshan Song

05:15 PM

(147g) DFT Study of the Hg Oxidation Mechanism Over the V2O5-TiO2(001) Surface
Ana Suarez Negreira