2011 Annual Meeting

Session: Computational Catalysis II

Chair

Andreas Heyden, University of South Carolina

Presentations

12:30 PM

(81a) Adsorption and Activation of n-Alkanes On a Pdo(101) Thin Film
Jose Hinojosa, Can Hakanoglu, Abbin Antony

12:50 PM

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

01:10 PM

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

01:30 PM

(81d) Formic Acid Decomposition On Transition Metals: Trends Through Density Functional Theory Studies
Scott D. Tonelli, Suyash Singh, James A. Dumesic, Manos Mavrikakis

01:50 PM

(81e) Selective Activation and Conversion of Simple Carboxylic Acids and Esters
Lijun Xu

02:10 PM

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

02:30 PM

(81g) Molecular Investigation of Catalytic Isomerization of Glucose to Fructose
Samir H. Mushrif, Stavros Caratzoulas, Stanley Sandler, Vladimiros Nikolakis, Vinit Choudhary, Nima Nikbin