2014 AIChE Annual Meeting

Session: Computational Catalysis II: Screening and Design

Please submit only to the main session.

Chair

Lars C. Grabow, University of Houston

Co-Chair

Joseph S. Gomes, University of California Berkeley

Presentations

03:15 PM

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

03:35 PM

(175b) Estimating Reaction Rates from Coverage Dependent Binding Energies
Kurt Frey, William Schneider

03:55 PM

(175c) Predicting Adsorption Energies for Use in Catalyst Design
Matthew M. Montemore, James Medlin

04:15 PM

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

04:35 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, Andreas Heyden

04:55 PM

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

05:15 PM

(175g) Computational Database of Metal-Oxide Surface Reactivities for Catalyst Design
Michal Bajdich, Aleksandra Vojvodic, Jens K. Norskov