Session: Computational Catalysis II: Transition Metals (2009 Annual Meeting)

Description:

This session focuses on the use of computational methods in catalysis. The session is currently focused on the use of quantum mechanical and multi-scale methods in the investigations of structure-property relationships, mechanism determination and other similar topics in homogeneous and heterogeneous catalysis. Contributions on algorithms related to these efforts or that combine computational and experimental methods are welcome. Other relevant contributions will also be considered.

Sponsor:

Catalysis and Reaction Engineering Division

Co-Sponsor(s):

Low Pressure (01g), Computational Molecular Science and Engineering Forum (21)

Chair:

William F. Schneider
University of Notre Dame
Department of Chemical and Biomolecular Engineering
182 Fitzpatrick Hall
Notre Dame, IN 46556
Phone Number: 574-631-8754
Fax Number: 574-631-8366
Email: wschneider@nd.edu

Co-Chair:

Andreas Heyden

Papers:

85a

Dehydrogenation, Hydrogenolysis and Oxidation of Ethane On Pt: Density Functional Theory Study and Microkinetic Analysis
Ying Chen, University of Delaware; Michael Salciccioli, University of Delaware; Dionisios Vlachos, University of Delaware

85b

Oxidation Properties of Pt-Ni Surface Alloys
Aslihan Sumer, Bogazici University; Elif Ercan, Bogazici University; A. Erhan Aksoylu, Bogazici University

85c

Adsorption and Activation of Methyl Acetate On Pd Surfaces
Lijun Xu, Oak Ridge National Laboratory; Ye Xu, Oak Ridge National Laboratory

85d

Theoretical Insights Into the Catalytic Oxidation of Methane Over Pt and Rh Surfaces
Corneliu Buda, University of Virginia; Ya-Huei (Cathy) Chin, University of California, Berkeley; Enrique Iglesia, University of California, Berkeley; Matthew Neurock, University of Virginia

85e

DFT Characterization of H₂O₂ Selective Synthesis On Transition Metal Catalysts
Rees B. Rankin, Argonne National Laboratory; Jeff Greeley, Center for Nanoscale Materials

85f

Steam Methane Reforming Over Ni and Ni/Ag Catalysts − Gaining Mechanistic Insight through DFT and Experiment
D. Wayne Blaylock, Massachusetts Insititute of Technology; Yi-An Zhu, East China University of Science and Technology; Hongmin Wang, Norwegian University of Science & Technology (NTNU); Anh Dam, Norwegian University of Science & Technology (NTNU); De Chen, Norwegian University of Science & Technology (NTNU); Anders Holmen, Norwegian University of Science & Technology (NTNU); William H. Green, Massachusetts Insititute of Technology

85g

Thermodynamics of Dimethyl Ether Decomposition
Jeffrey Alexander Herron, University of Wisconsin - Madison; Peter Ferrin, University of Wisconsin - Madison; Manos Mavrikakis, University of Wisconsin - Madison

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

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