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When water speaks
Date:2/21/2013

late that in this way the liquid phase stabilises charge states on the gold surface. The sites where this occurs could be the active centres of the catalyst, where the chemical reactions work efficiently. Unlike water, a gas phase is not able to "talk" to the catalyst in this way, because no charge transfer is possible with the gas phase.

Increasing the efficiency through thermodynamics

In a further study, the team led by Dominik Marx examined a related metal/oxide catalyst of copper and zinc oxide, which is used for the large-scale industrial synthesis of methanol. As the computer simulations showed, especially the interplay between the solid phase and the gas phase is important here for the efficiency. Depending on the pressure and temperature conditions, hydrogen binds to the catalyst surface and thus indirectly stabilises catalytically active centres that occur in this case due to an electron transfer between the metal and the oxide. "Without the hydrogen, put bluntly the centres would not exist", says Marx. In this way, the thermodynamic conditions in the gas phase put the surface into a certain state which is particularly favourable for the work of the catalyst.

Added value through combination

The two studies thus show that the catalytic efficiency can be controlled both by a solvent and by thermodynamics namely through the pressure and temperature of the gas phase. However, completely different mechanisms are responsible for this, which the researchers were nevertheless able to elucidate using the same simulation methods. This makes the results directly comparable. In this way, the theorists aim to study in future whether they can improve the copper/zinc oxide system even further by replacing the gas phase with a suitable solvent.


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

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