461 Computational Catalysis IV

Wednesday, November 11, 2015: 8:30 AM - 11:00 AM
355B (Salt Palace Convention Center)

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 chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:
Catalysis and Reaction Engineering Division
Chair:
Fuat E. Celik Email: fuat.celik@rutgers.edu
Co-Chair:
Bin Liu Email: binliu@ksu.edu


8:30 AM
(461a) Exploring the Nature of Active Sites in Cu-Exchanged SSZ-13 Under Realistic Conditions
Florian Göltl, Alyssa Love, Phillippe Sautet and Ive Hermans


8:50 AM
(461b) DFT Analysis on Structure-Property Relationship of Metal Substituted Bec and BEA Zeolites
Brian Montejo, Angel Agrinsoni and María C. Curet


9:10 AM
(461c) Fundamental Mechanistic Studies of Formic Acid Decomposition on Pd: Structure Sensitivity and Surface Coverage Effects
Sha Li, Srinivas Rangarajan, Jessica Scaranto, Suyash Singh, Brandon J. O'Neill, James Dumesic and Manos Mavrikakis


9:30 AM
(461d) Computational Insight into the Effect of Sn-Beta Na Exchange and Solvent on Glucose Isomerization and Epimerization
Jeffrey R. Christianson, Stavros Caratzoulas and Dionisios G. Vlachos


9:50 AM
(461e) Ring-Opening and Hydrogenation of Furanic Compounds on a Metal Surface
Mohammed Reda Bababrik, Zheng Zhao, Adam Avoian, Bin Wang and Daniel E. Resasco


10:10 AM
(461f) Quantum Chemical Analysis of Mechanisms for Rotep By Aluminum Catalysts
Daniel Marell


10:30 AM
(461g) First-Principles Investigation of the Contribution of Electronic and Geometric Effects and Collision Dynamics to the Dissociation and Coupling of Methane on Small Copper Clusters
Jithin John Varghese and Samir H. Mushrif
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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