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Date:12/4/2012

ults of the study were published in the June 2012 edition of JACS. In August 2012, the scientists reported in the Journal of the American Chemical Society (JACS) the first catalytic oxidation of acetic acid to ketenylidene (CCO) over a gold titanium-oxide catalyst. (Oxidation is the loss of electrons by a molecule an important process for catalysis.) The researchers think the discovery of this intermediate product, ketenylidene, will lead to the creation of valuable hydrocarbon fuels via reactions such as Fischer-Tropsch process. Further results of these studies are forthcoming.

Many analysts believe energy from oil will only grow more expensive over time. Biomass conversion has the potential to power a significant portion of the world's energy needs, however, scientists must find new ways to produce biofuels less expensively. Better catalysts are one important way to do so.

Catalysts speed up chemical reactions by altering the activation energy required for a reaction to proceed. Without a catalyst, two solvents may meet without a reaction. In the presence of a catalyst, those same molecules will be utterly transformed.

Catalytic reactions happen fast and the intermediate structures that form are not always apparent in the process. Computer simulations allow scientists to slow down the reactions in order to uncover and visualize the forces acting on molecules at the atomic level. The researchers used the Ranger supercomputer at the Texas Advanced Computing Center to explore aspects of the material reaction at the nanoscale that could not be investigated in the laboratory.

"Experiments can show many things, but they cannot reveal how the reactions take place," Tang said. "For example, we know there should be ketenylidene formation, but we were not sure whether it was on the gold or on the titanium. We also didn't know which site is the most active for turning acetic acid into ketenylidene."

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Contact: Faith Singer-Villalobos
faithsinger@austin.rr.com
512-232-5771
University of Texas at Austin, Texas Advanced Computing Center
Source:Eurekalert  

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