2014 AIChE Annual Meeting

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

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

Chair

John Keith, University of Pittsburgh

Co-Chair

Jean-Sabin McEwen, Washington State University

Presentations

03:15 PM

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

03:35 PM

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

03:55 PM

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

04:15 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, Linda J. Broadbelt

04:35 PM

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

04:55 PM

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

05:15 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, Jean-Sabin McEwen