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


3:45 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

4:20 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

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