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Wednesday, April 22 • 1:00pm - 1:20pm
Computational determination of reaction energetics of metal-catalyzed carbon ring opening

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Bio-renewable fuel sources have been the subjects of much debate in recent decades, as public concern for environmental impact and energy security has become more pronounced. This study focused on several isomers of dehydrogenated cyclopentane and cylopentanol. Periodic Density Functional Theory (DFT) calculations were performed on methylcyclopentane, methylcyclopentanol, cyclopentan-(1,3,4)-triol and the carbohydrate glucose. A Rh (111) surface was used as a catalyst in these models and the molecule-surface binding energy was calculated for each isomer. Additionally the reaction energetics of C=C cleavage was calculated for each isomer. All calculations were carried out using the VASP software package. It was determined that the reactions were endothermic, and require energy to break the targeted bonds. This is largely a result of ring strain, caused by the molecules attempting to maintain their cyclic shape.


Wednesday April 22, 2015 1:00pm - 1:20pm PDT
123 Zeis Hall

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