541 Computational Catalysis VI

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

Catalysis and Reaction Engineering Division
Computational Molecular Science and Engineering Forum (21)

Thomas Manz
Email: tmanz@nmsu.edu

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

4:27 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

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