ORGN 108 |
| Organic molecules' adsorption, chemisorption, and decomposition on transition metals has grown increasingly important with the rising interest in heterogeneous catalysis and the need of fine-tuning in biomass and fuel cell technologies. As detailed experimental data regarding the interaction of organic compounds with metal clusters are difficult to obtain and encumbered by the use of metal supports and solvents, the use of computational modeling as a supporting tool is continuing to gain momentum. In this study, DFT computational methods are utilized to model the interaction of Pdn and Run clusters (n=1-6) with H2, H2O, and small organics such as CH3OH and H2CO. Geometry and stabilization energy of organic compounds-metal complexes depend on a number of factors including the size and the spin-state of the metal cluster. |
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Asymmetric Reactions and Syntheses, Physical Organic Chemistry, Combinatorial Chemistry, Total Synthesis
8:00 PM-10:00 PM, Sunday, 26 March 2006 Georgia World Congress Center -- Ex. Hall B4, Poster
Sci-Mix
Division of Organic Chemistry |