2011 Annual Meeting

Session: Computational Catalysis II

Chair

Heyden, A., University of South Carolina

Presentations

12:30 PM

(81a) Adsorption and Activation of n-Alkanes On a Pdo(101) Thin Film
Hinojosa, Jr., J., Hakanoglu, C., Antony, A.

12:50 PM

(81b) Multiscale Modeling of the Water-Gas Shift Reaction At the Three Phase Boundary of Pt/TiO2 and Pt/CeO2 Catalysts
Ammal, S. C., Heyden, A.

01:10 PM

(81c) Understanding of Environment-Dependent Mechanisms of Alkali Promotion In Heterogeneous Catalysis Using First-Principles Based Monte Carlo Simulation
Linic, S.

01:30 PM

(81d) Formic Acid Decomposition On Transition Metals: Trends Through Density Functional Theory Studies
Tonelli, S. D., Singh, S., Dumesic, J. A., Mavrikakis, M.

01:50 PM

(81e) Selective Activation and Conversion of Simple Carboxylic Acids and Esters
Xu, L.

02:10 PM

(81f) Hydrogenation of Lactic Acid to Propylene Glycol and Propanoic Acid: A Selectivity Challenge
Singh, S., Mavrikakis, M.

02:30 PM

(81g) Molecular Investigation of Catalytic Isomerization of Glucose to Fructose
Mushrif, S. H., Caratzoulas, S., Sandler, S., Nikolakis, V., Choudhary, V., Nikbin, N.