Session: Computational Catalysis I (2010 Annual Meeting)

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:

Randall J. Meyer
University of Illinois - Chicago
Department of Chemical Engineering
810 S. Clinton
Chicago, IL 60607
Phone Number: (312) 996-4607
Fax Number: (312) 996-0808
Email: rjm@uic.edu

Co-Chair:

Manos Mavrikakis
University of Wisconsin - Madison
Chemical and Biological Engineering
Madison, WI 53706
Email: manos@engr.wisc.edu

Papers:

214a

First-Principles Investigation of the Environment-Dependent Mechanisms of Alkali Promotion in Heterogeneous Catalysis
Hongliang Xin, The University of Michigan; Suljo Linic, The University of Michigan

214b

DFT Studies of Coverage Dependent Dipole-Dipole Interactions and Effect of Uniform Electric Field On Chemisorption of CO and NO On Pt(111)
Prashant Deshlahra, University of Notre Dame; Eduardo E Wolf, University of Notre Dame; William Schneider, University of Notre Dame

214c

Selective Activation of Methyl Acetate On Pd Surfaces
Lijun Xu, Oak Ridge National Laboratory; Ye Xu, Oak Ridge National Laboratory

214d

Methane Dehydrogenation On Platinum-Based Nanocluster Catalysts
Nathan A. Fine, Washington University in St. Louis; Cynthia S. Lo, Washington University in St. Louis

214e

Theoretical Investigation of Reaction Pathways of the Deoxygenation of Propanoic Acid to Propane Over Pd(111) Model Surfaces
Andreas Heyden, University of South Carolina; Jianmin Lu, University of South Carolina

214f

Density Functional Theory Studies of Hybrid Production of Biorenewable Aromatic Feedstocks
Jin Yang, University of Massachusetts Amherst; Ashwin Ramasubramaniam, University of Massachusetts Amherst; Paul Dauenhauer, University of Massachusetts Amherst

214g

Structural Sensitivity of the Water Gas Shift Reaction in Platinum Surfaces
Michail Stamatakis, University of Delaware; Dionisios G. Vlachos, University of Delaware

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

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