Session: Computational Catalysis IV (2010 Annual Meeting)

Computational Catalysis IV

Wednesday, November 10, 2010: 8:30 AM

Grand Ballroom J (Salt Palace Convention Center)

Description:

See description for Computational Catalysis I

Sponsor:

Catalysis and Reaction Engineering Division

Chair:

Randall J. Meyer
Email: rjm@uic.edu

Co-Chair:

Lars C. Grabow
Email: grabow@fysik.dtu.dk

8:30 AM

(394a) Surface Oxides: Thermodynamics and Energetic Correlations for Surface Oxides of Transition Metal Surfaces
Spencer D. Miller and John R. Kitchin

8:51 AM

(394b) Study of the Surface Reactivity of a Selective Catalytic Reduction (SCR) Catalyst: V2O5
Ana Suarez Negreira and Jennifer Wilcox

9:12 AM

(394c) A First Principles Analysis of Methanol Dehydration Over Tungstated Zirconia
Hui Xu and Matthew Neurock

9:33 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 and Guy B. Marin

9:54 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 and 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 and 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 and Randall Q. Snurr

See more of this Group/Topical: Catalysis and Reaction Engineering Division

<< Previous Session | Next Session >>