Session: Computational Catalysis I (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:

Ashish B. Mhadeshwar
Assistant Professor
University of Connecticut
Department of Chemical, Materials, and Biomolecular Engineering and Center for Clean Energy Engineering
Engineering II, Room 204
Storrs, CT 06269
Phone Number: 860-486-6703
Email: ashish.mhadeshwar@gmail.com

Co-Chair:

Suljo Linic
Associate Professor
University of Michigan
Chemical Engineering
Ann Arbor, MI 48109
Phone Number: 734-647-7984
Email: linic@umich.edu

Papers:

81a

Theoretical Investigation of the H2 Oxidation On the Sr2Fe1.5Mo0.5O6-d (001) Perovskite Structure Under Anodic Solid Oxide Fuel Cell Conditions
Suwit Suthirakun, University of South Carolina; Salai C. Ammal, University of South Carolina; Andreas Heyden, University of South Carolina

81b

DFT Studies On Adsorption, Diffusion, and Clustering of Cu and Au On the Non-Polar ZnO(10-10) Surface
Xiaowa Nie, The Ohio State University; Aravind Asthagiri, The Ohio State University

81c

Mechanistic Analysis of the Selective Hydrogenation of Acetylene and Crotonaldehyde Over NiZn
Jacob Held, Penn State; Subhra Jana, Pennsylvania State University; Charles Spanjers, Penn State; Michael Janik, Pennsylvania State University-University Park; Robert M. Rioux, Pennsylvania State University

81d

Computational Modeling of Reconstruction Templated Adsorption On the Magnetite(001) Surface
Thomas A. Manz, Georgia Institute of Technology; Gareth Parkinson, Technical University of Vienna; David S. Sholl, Georgia Institute of Technology; Ulrike Diebold, Technical University of Vienna

81e

Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation
Giannis Mpourmpakis, University of Delaware; Michail Stamatakis, University of Delaware; Nima Nikbin, University of Delaware; Matthew A. Christiansen, University of Delaware; Dionisios G. Vlachos, University of Delaware

81f

Quantum Dynamical Modeling of CO₂ Reduction Using Heterogenous Photocatalysis
Chris Singer, Washington University in St. Louis; Cynthia S. Lo, Washington University in St. Louis

81g

Mechanistic Study of CO Oxidation On Supported Gold Nanoparticles: How Nanoparticle Restructuring Impacts Reaction Energetics
David A. Bruce, Clemson University; Ming He, Clemson University

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

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