Session: Computational Catalysis VI (2012 Annual Meeting)

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
Assistant Professor
New Mexico State University
Chemical Engineering
Email: tmanz@nmsu.edu

Co-Chair:

Jean-Sabin McEwen
Assistant Professor
Washington State University
Chemical Engineering and Bioengineering
118 Dana Hall Spokane St.
Pullman, WA 99164
Email: js.mcewen@wsu.edu

Papers:

541a

Hydrogen Activation On Pt-Au Bimetallic Clusters: A DFT Study
Minmin Hu, The University of Oklahoma; Douglas Linder, Southwestern Oklahoma State University; Marco Buongiorno Nardelli, University of North Texas; Alberto Striolo, The University of Oklahoma

541b

Lactic Acid Hydrogenation: DFT, Microkinetic Modeling and Experiments
Suyash Singh, University of Wisconsin-Madison; James A. Dumesic, University of Wisconsin-Madison; Manos Mavrikakis, University of Wisconsin - Madison

541c

Reaction of Bio-Alcohols in H-FAU, H-Mor, H-ZSM-5 and H-ZSM-22
Cuong Manh Nguyen, Ghent University; Marie-Françoise Reyniers, Ghent University; Guy B. Marin, Ghent University

541d

Theoretical Insights Into the Effects of Hydrocarbon Structure On the Catalytic Hydrogenation of Unsaturated Ketones
Bing Hao, University of Virginia; Matthew Neurock, University of Virginia

541e

DFT and XANES Studies of d-Band Transition Metal Alloys
Carolina Gomez, University of Illinois at Chicago; Tianpin Wu, Argonne National Laboratory; Ruzzica Todorovic, University of Illinois at Chicago; Neil Schweitzer, Argonne National Laboratory; Jeffrey T. Miller, Argonne National Laboratory; Randall Meyer, University of Illinois at Chicago

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, University of Michigan; Hongliang Xin, University of Michigan; Suljo Linic, University of Michigan

541g

Factors Affecting the Catalytic Activation of the Carboxylate C-O-C Bond
Ye Xu, Oak Ridge National Laboratory; Lijun Xu, Oak Ridge National Laboratory

541h

Non-Equilibrium Surface Pattern Formation During Catalytic Reactions with Nanoscale Resolultion
Jean-Sabin McEwen, Washington State University; Pierre Gaspard, Université Libre de Bruxelles; Thierry Visart de Bocarmé, Université Libre de Bruxelles; Norbert Kruse, Université Libre de Bruxelles

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

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