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Mysterious catalyst explained
Date:4/30/2013

the catalyst to the oxygen molecule. This allows the methanol to bind to the gold particles. In several further reaction steps, formaldehyde and water form. The solid, which consists of gold and titanium dioxide, is in the same state at the end of the reaction cycle as at the beginning, and is thus not consumed.

Experiment and theory: only the combination makes it possible

The RUB team clarified the individual reaction steps in detail. The researchers used computer simulations, so-called density functional calculations, and various spectroscopic techniques, namely, vibrational spectroscopy (HREELS method) and thermal desorption spectroscopy. In his model calculations, Dr. Farnesi quantified the charge exchange taking place during catalysis. Extremely sensitive vibrational spectroscopic measurements by Dr. Wang's group confirmed the consequences of the charge transfer in the real system. "Through an intensive cooperation between theory and experiment, we have been able to qualitatively and quantitatively explore the active site and the entire reaction mechanism of this complex catalyst", stresses Prof. Marx.


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Contact: Dominik Marx
dominik.marx@theochem.rub.de
49-234-322-8083
Ruhr-University Bochum
Source:Eurekalert

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