Session: Computational Catalysis IV (2010 Annual Meeting)

Description:

See description for Computational Catalysis I

Sponsor:

Catalysis and Reaction Engineering Division

Chair:

Randall J. Meyer
University of Illinois - Chicago
Department of Chemical Engineering
810 S. Clinton
Chicago, IL 60607
Phone Number: (312) 996-4607
Fax Number: (312) 996-0808
Email: rjm@uic.edu

Co-Chair:

Lars C. Grabow
Post-doc
Technical University of Denmark
Department of Physics, Center for Atomic-scale Materials Design (CAMD)
Fysikvej, Building 307
Kongens Lyngby Phone Number: (+45) 4525 3206
Fax Number: (+45) 4593 2399
Email: grabow@fysik.dtu.dk

Papers:

394a

Surface Oxides: Thermodynamics and Energetic Correlations for Surface Oxides of Transition Metal Surfaces
Spencer D. Miller, Carnegie Mellon University; John R. Kitchin, Carnegie Mellon University

394b

Study of the Surface Reactivity of a Selective Catalytic Reduction (SCR) Catalyst: V2O5
Ana Suarez Negreira, Stanford University; Jennifer Wilcox, Stanford University

394c

A First Principles Analysis of Methanol Dehydration Over Tungstated Zirconia
Hui Xu, University of Virginia; Matthew Neurock, University of Virginia

394d

First Principles Study of Propane Oxidation On Supported and Unsupported V₂O₅ Catalysts: C-H Bond Activation and Reaction Path Analysis
Konstantinos Alexopoulos, Ghent University; Marie-Françoise Reyniers, Ghent University; Guy B. Marin, Ghent University

394e

Probing the Mechanism of Propane Ammoxidation Over Mo-V-Te-Nb-O Catalyst – Insights From First-Principles Calculations
Muthukumar Kaliappan, University of Cincinnati; Junjun Yu, University of Cincinnati; Ye Xu, Oak Ridge National Laboratory; Vadim V. Guliants, University of Cincinnati

394f

Structural Stability and Catalytic Activity of Lanthanum-Based Perovskite Oxides
Sergey N. Rashkeev, Idaho National Laboratory; Lucia M. Petkovic, Idaho National Laboratory; Vivek P. Utgikar, University of Idaho; Thomas M. Lillo, Idaho National Laboratory

394g

A DFT Study of Peroxide Decomposition Over Copper Paddlewheels within Metal-Organic Frameworks
Patrick Ryan, Northwestern University; Linda J. Broadbelt, Northwestern University; Randall Q. Snurr, Northwestern University

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

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