578 Computational Catalysis IV: Metal Oxides, Sulfides, Phosphides, Zeolites, Etc.

Wednesday, November 16, 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:
Jean-Sabin McEwen
Email: js.mcewen@wsu.edu

Co-Chair:
Michail Stamatakis
Email: m.stamatakis@ucl.ac.uk


3:15 PM
(578a) Computational Study of Single-Site Molybdenum Catalysts on Amorphous Silica
Karl Johnson, Christopher S. Ewing, Abhishek Bagusetty, Evan Patriarca, Daniel S. Lambrecht and Götz Veser

3:50 PM
(578c) Cu Site Speciation in SSZ-13 Zeolites Resolved through UV-Visible Spectroscopy, Selective Synthesis, Time-Dependent Density Functional Theory, and Ab Initio Molecular Dynamics
Christopher Paolucci, Jonatan Albarracin, Hui Li, Florian Göltl, John R. Di Iorio, Ishant Khurana, W. Nicholas Delgass, Fabio H. Ribeiro, Rajamani Gounder and William F. Schneider

4:05 PM
(578d) Microkinetic Modeling of the Oxygen Evolution Reaction on Oxide Surfaces
Charlotte Kirk, Colin Dickens, Karen Chan and Jens K. Norskov

4:20 PM

5:05 PM
(578h) Electrochemical Synthesis of Hydrogen Peroxide from Two-Electron Water Oxidation
Samira Siahrostami, Guo-Ling Li, Xinjian Shi, Xiaolin Zheng and Jens Nørskov
See more of this Group/Topical: Catalysis and Reaction Engineering Division