541 Computational Catalysis VI

Wednesday, October 31, 2012: 3:15 PM
320 (Convention Center )
Description:
This session focuses on the use of computational methods such as quantum chemistry, monte carlo methods, molecular dynamics and microkinetic modeling in catalysis applications.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)

Chair:
Thomas Manz
Email: tmanz@nmsu.edu

Co-Chair:
Jean-Sabin McEwen
Email: js.mcewen@wsu.edu

- indicates paper has an Extended Abstract file available on CD.


3:15 PM
(541a) Hydrogen Activation On Pt-Au Bimetallic Clusters: A DFT Study
Minmin Hu, Douglas Linder, Marco Buongiorno Nardelli and Alberto Striolo

3:33 PM
(541b) Lactic Acid Hydrogenation: DFT, Microkinetic Modeling and Experiments
Suyash Singh, James A. Dumesic and Manos Mavrikakis
File available
3:51 PM
(541c) Reaction of Bio-Alcohols in H-FAU, H-Mor, H-ZSM-5 and H-ZSM-22
Cuong Manh Nguyen, Marie-Françoise Reyniers and Guy B. Marin

4:09 PM
(541d) Theoretical Insights Into the Effects of Hydrocarbon Structure On the Catalytic Hydrogenation of Unsaturated Ketones
Bing Hao and Matthew Neurock

4:27 PM
(541e) DFT and XANES Studies of d-Band Transition Metal Alloys
Carolina Gomez, Tianpin Wu, Ruzzica Todorovic, Neil Schweitzer, Jeffrey T. Miller and Randall Meyer

4:45 PM
(541f) Establishing the Connection Between the Geometric and Electronic Structure of Oxygen Species On Ag Surfaces: First-Principles DFT and Monte Carlo Studies
Matthew Morabito, Hongliang Xin and Suljo Linic

5:03 PM
(541g) Factors Affecting the Catalytic Activation of the Carboxylate C-O-C Bond
Ye Xu and Lijun Xu

5:21 PM
(541h) Non-Equilibrium Surface Pattern Formation During Catalytic Reactions with Nanoscale Resolultion
Jean-Sabin McEwen, Pierre Gaspard, Thierry Visart de Bocarmé and Norbert Kruse
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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