175 Computational Catalysis II: Screening and Design

Monday, November 17, 2014: 3:15 PM
307 (Hilton Atlanta)
Description:
Please submit only to the main session.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21), Low Pressure (01G)

Chair:
Lars C. Grabow
Email: grabow@uh.edu

Co-Chair:
Joseph S. Gomes
Email: jgomes@berkeley.edu


3:15 PM
(175a) Nonlinear Optimization-Based Approaches for Modeling and Design of Heterogeneous Catalytic Systems
Srinivas Rangarajan, Manos Mavrikakis and Christos T. Maravelias

3:35 PM
(175b) Estimating Reaction Rates from Coverage Dependent Binding Energies
Kurt Frey and William F. Schneider

3:55 PM
(175c) Predicting Adsorption Energies for Use in Catalyst Design
Matthew M. Montemore and J. Will Medlin

4:15 PM
(175d) Adsorption on Metal Nanoparticles: Size and Shape Matters
Natalie Austin and Giannis Mpourmpakis

4:35 PM
(175e) Uncertainty Quantification of a Computational Study of the Water-Gas Shift Reaction Catalyzed By Platinum Clusters Supported on Titanium Oxide (Pt/TiO2)
Eric Walker, Salai C. Ammal, Gabriel Terejanu and Andreas Heyden

4:55 PM
(175f) Ab Initio Framework for Uncovering Structure-Property Relationships of Amorphous Catalysts
Bryan Goldsmith, Evan Sanderson, Daniel Bean and Baron Peters

5:15 PM
(175g) Computational Database of Metal-Oxide Surface Reactivities for Catalyst Design
Michal Bajdich, Aleksandra Vojvodic and Jens K. Norskov
See more of this Group/Topical: Catalysis and Reaction Engineering Division
<< Previous Session | Next Session >>