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

Monday, November 9, 2009: 12:30 PM

Lincoln E (Gaylord Opryland Hotel)

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
Email: wschneider@nd.edu

Co-Chair:

Andreas Heyden
Email: heyden@cec.sc.edu

12:30 PM

(85a) Dehydrogenation, Hydrogenolysis and Oxidation of Ethane On Pt: Density Functional Theory Study and Microkinetic Analysis
Ying Chen, Michael Salciccioli and Dionisios Vlachos

12:50 PM

(85b) Oxidation Properties of Pt-Ni Surface Alloys
Aslihan Sumer, Elif Ercan and A. Erhan Aksoylu

1:10 PM

(85c) Adsorption and Activation of Methyl Acetate On Pd Surfaces
Lijun Xu and Ye Xu

1:30 PM

(85d) Theoretical Insights Into the Catalytic Oxidation of Methane Over Pt and Rh Surfaces
Corneliu Buda, Ya-Huei (Cathy) Chin, Enrique Iglesia and Matthew Neurock

1:50 PM

(85e) DFT Characterization of H₂O₂ Selective Synthesis On Transition Metal Catalysts
Rees B. Rankin and Jeff Greeley

2:10 PM

(85f) Steam Methane Reforming Over Ni and Ni/Ag Catalysts − Gaining Mechanistic Insight through DFT and Experiment
D. Wayne Blaylock, Yi-An Zhu, Hongmin Wang, Anh Dam, De Chen, Anders Holmen and William H. Green

2:30 PM

(85g) Thermodynamics of Dimethyl Ether Decomposition
Jeffrey A. Herron, Peter Ferrin and Manos Mavrikakis

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