504 Computational Catalysis V: Oxides, Zeolites, Porous Catalysts, and Supported Catalysts


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 for the production of energy, including the thermochemical and electrochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)


Chair:
Chris Paolucci
University of Virginia

Email: cp9wx@virginia.edu

Co-Chair:
Hui Li
University of Notre Dame
Chemical and Biomolecular Engineering
Notre Dame, IN
46556
Email: hli8@nd.edu


Papers:
504a
Examination of Brønsted and Lewis Acid-Catalyzed Alkane Reactions in MFI Zeolites Using a Hybrid QM/MM Scheme
Erum Mansoor, University of California-Berkeley; Martin Head-Gordon, University of California at Berkeley; Alexis T. Bell, University of California - Berkeley
504b
First Principles Modeling of Extended Solvent Structures in Defected Microporous Materials and Their Influence on the Kinetics of Lewis Acid Site Speciation
Brandon C. Bukowski, Purdue University; Jason S. Bates, Purdue University; Rajamani Gounder, Purdue University; Jeffrey Greeley, Purdue University
504c
Computational Screening of Metal-Organic Frameworks for Direct Methane to Methanol Conversion
Hieu A. Doan, Northwestern University; Benjamin Bucior, Northwestern University; Randall Q. Snurr, Northwestern University
504d
Computational Prediction of the Structure and Catalytic Properties of Copper Zirconium Oxide
James Dean, University of Pittsburgh; Giannis Mpourmpakis, University of Pittsburgh
504e
Elucidating the Role of Oxygen Coverage in CO2 Reduction on Mo2C
Mudit Dixit, University of Pittsburgh; Xi Peng, University of Pittsburgh; Marc D. Porosoff, University of Rochester; Giannis Mpourmpakis, University of Pittsburgh; Heather D. Willauer, Naval Research Laboratory
504f
Balancing Reactivity and Stability in Metal Nanoparticle and Alumina Support Systems Via Redox Reactions: A Multiscale Computational and Experimental Approach
Matthew Curnan, University of Pittsburgh; Henry Ayoola, University of Pittsburgh; Matthew McCann, University of Pittsburgh; Wissam A. Saidi, University of Pittsburgh; Judith C. Yang, University of Pittsburgh
504g
Understanding the Role of Promoters for Propane Dehydrogenation Catalysts
Zhi-Jian Zhao, Tianjin University; Jinlong Gong, Tianjin University
504h
A Theoretical Examination of Nitrogen Photofixation on Rutile TiO2(110)
Benjamin Comer, Georgia Institute of Technology; Andrew Medford, Georgia Institute of Technology
Abstract Submissions Closed
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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