2010 Annual Meeting

Session: Computational Catalysis IV

See description for Computational Catalysis I

Chair

Randall J. Meyer, University of Illinois - Chicago

Co-Chair

Lars C. Grabow, University of Houston

Presentations

08:30 AM

(394a) Surface Oxides: Thermodynamics and Energetic Correlations for Surface Oxides of Transition Metal Surfaces

Spencer D. Miller, John R. Kitchin

08:51 AM

(394b) Study of the Surface Reactivity of a Selective Catalytic Reduction (SCR) Catalyst: V2O5

Ana Suarez Negreira, Jennifer Wilcox

09:12 AM

(394c) A First Principles Analysis of Methanol Dehydration Over Tungstated Zirconia

Hui Xu, Matthew Neurock

09:33 AM

(394d) First Principles Study of Propane Oxidation On Supported and Unsupported V2O5 Catalysts: C-H Bond Activation and Reaction Path Analysis

Konstantinos Alexopoulos, Marie-Françoise Reyniers, Guy B. Marin

09:54 AM

(394e) Probing the Mechanism of Propane Ammoxidation Over Mo-V-Te-Nb-O Catalyst – Insights From First-Principles Calculations

Muthukumar Kaliappan, Junjun Yu, Ye Xu, Vadim V. Guliants

10:15 AM

(394f) Structural Stability and Catalytic Activity of Lanthanum-Based Perovskite Oxides

Sergey N. Rashkeev, Lucia M. Petkovic, Vivek P. Utgikar, Thomas M. Lillo

10:36 AM

(394g) A DFT Study of Peroxide Decomposition Over Copper Paddlewheels within Metal-Organic Frameworks

Patrick Ryan, Linda J. Broadbelt, Randall Q. Snurr