2014 AIChE Annual Meeting

Session: Computational Catalysis II: Screening and Design

Please submit only to the main session.

Chair

Grabow, L. C., University of Houston

Co-Chair

Gomes, J. S., University of California Berkeley

Presentations

03:15 PM

(175a) Nonlinear Optimization-Based Approaches for Modeling and Design of Heterogeneous Catalytic Systems

Rangarajan, S., Mavrikakis, M., Maravelias, C. T.

03:35 PM

(175b) Estimating Reaction Rates from Coverage Dependent Binding Energies

Frey, K., Schneider, W.

03:55 PM

(175c) Predicting Adsorption Energies for Use in Catalyst Design

Montemore, M. M., Medlin, J.

04:15 PM

(175d) Adsorption on Metal Nanoparticles: Size and Shape Matters

Mpourmpakis, G., Austin, N.

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)

Walker, E., Ammal, S. C., Terejanu, G., Heyden, A.

04:55 PM

(175f) Ab Initio Framework for Uncovering Structure-Property Relationships of Amorphous Catalysts

Peters, B., Goldsmith, B., Sanderson, E., Bean, D.

05:15 PM

(175g) Computational Database of Metal-Oxide Surface Reactivities for Catalyst Design

Bajdich, M., Vojvodic, A., Norskov, J. K.