399 Computational Catalysis I: Fundamental Metal Catalysis

Tuesday, November 15, 2016: 3:15 PM - 5:45 PM
Franciscan D (Hilton San Francisco Union Square)
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:
Michail Stamatakis
Email: m.stamatakis@ucl.ac.uk

Co-Chair:
Hongliang Xin
Email: hxin@vt.edu


3:15 PM
(399a) Structure-Energy-Activity Relationships in Heterogeneous Catalysis - a View from Theory
Phillippe Sautet

3:45 PM
(399b) A New DFT-Based Approach That More Accurately Predicts Adsorption Energies
Alyssa Hensley, Kushal Ghale, Carolin Rieg, Thanh Dang, Emily Anderst, Felix Studt, Charles T. Campbell, Jean-Sabin McEwen and Ye Xu

4:05 PM
(399c) A DFT-Based Study of Pt-Catalyzed Hydrodechlorination of 1,2-Dichloroethane: Effect of Van Der Waals Interactions
Lang Xu, Eric E. Stangland and Manos Mavrikakis

4:20 PM
(399d) Computational Design of Active Site Structures to Circumvent Scaling in Ammonia Synthesis
Aayush R. Singh, Joseph H. Montoya, Charlie Tsai, Aleksandra Vojvodic and Jens K. Nørskov

4:35 PM
(399e) Mechanistic Investigation of the Catalytic Hydrogenation of Levulinic Acid over Ru Model Catalyst Surfaces
Osman Mamun, Jesse Q. Bond and Andreas Heyden

4:50 PM
(399f) Reaction Pathways for Biomass Derived Furanic Compounds on Ru(001) Surfaces:  a DFT Study
Arghya Banerjee and Samir H. Mushrif

5:05 PM
(399g) CO2 Activation on Zr-Decorated, Cu Nanoparticles
Natalie Austin and Giannis Mpourmpakis

5:20 PM
(399h) Oxygen Dissociation for Selective Oxidation on Gold: Effect of Alloying and Geometrical Structure
Matthew M. Montemore, Cynthia M. Friend, Robert J. Madix and Efthimios Kaxiras
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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