375 Computational Catalysis V: Porous, Organic, Homogeneous, and Enzymatic Catalysis

Tuesday, November 18, 2014: 3:15 PM
307 (Hilton Atlanta)
Description:
Computational Catalysis V: Porous, Organic, Homogeneous, and Enzymatic Catalysis

Sponsor:
Catalysis and Reaction Engineering Division

Chair:
John A. Keith
Email: jakeith@pitt.edu

Co-Chair:
Jean-Sabin McEwen
Email: js.mcewen@wsu.edu


3:15 PM
(375a) Computational Mechanistic Investigation of the Phillips Polymerization Catalyst
Anthony Fong, Susannah L. Scott and Baron Peters

3:35 PM
(375b) Computational Design of Zr and Hf Organometallic Catalysts for Direct Propene Epoxidation Using Molecular Oxygen Oxidant
Bo Yang and Thomas A. Manz

3:55 PM
(375c) Adsorption of Organonitrogen Compounds on Promoted Molybdenum Sulfide Catalysts: A DFT Study on Nimos and Comos
Srinivas Rangarajan and Manos Mavrikakis

4:15 PM
(375d) Effects of Porphyrin Composition and Axial Ligand on the Kinetics of Di-Olefin Epoxidation Catalyzed By Fe-Porphyrin Complexes: A DFT Study
Ying Yu and Linda J. Broadbelt

4:35 PM
(375e) First Principles Simulation of NO Oxidation on Cu-SSZ-13 Zeolite Catalyst
Trunojoyo Anggara, Christopher Paolucci, William F. Schneider, Anuj Verma, Shane A. Bates, Atish A. Parekh, W. Nicholas Delgass and Fabio H. Ribeiro

4:55 PM
(375f) Elucidating the Role of Water in Olefin Epoxidation Catalyzed By Methyltrioxorhenium
Bryan Goldsmith, Taeho Hwang, Baron Peters and Susannah L. Scott

5:15 PM
(375g) Elucidating the Mechanism of Phenol Deoxygenation to Benzene on an Fe Surface: A Detailed Mechanistic Study from First Principles
Alyssa Hensley, Yongchun Hong, Renqin Zhang, Junming Sun, Yong Wang and Jean-Sabin McEwen
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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