2012 AIChE Annual Meeting

Session: Computational Catalysis VI

Presentations

03:15 PM

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

03:33 PM

(541b) Lactic Acid Hydrogenation: DFT, Microkinetic Modeling and Experiments
James A. Dumesic

03:51 PM

(541c) Reaction of Bio-Alcohols in H-FAU, H-Mor, H-ZSM-5 and H-ZSM-22
Cuong Manh Nguyen

04:09 PM

(541d) Theoretical Insights Into the Effects of Hydrocarbon Structure On the Catalytic Hydrogenation of Unsaturated Ketones
Bing Hao, Matthew Neurock

04:27 PM

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

04:45 PM

(541f) Establishing the Connection Between the Geometric and Electronic Structure of Oxygen Species On Ag Surfaces: First-Principles DFT and Monte Carlo Studies
Suljo Linic

05:03 PM

(541g) Factors Affecting the Catalytic Activation of the Carboxylate C-O-C Bond
Lijun Xu

05:21 PM

(541h) Non-Equilibrium Surface Pattern Formation During Catalytic Reactions with Nanoscale Resolultion
Thierry Visart de Bocarmé, Pierre Gaspard