Why certain catalyst materials work more efficiently when they are surrounded by water instead of a gas phase is unclear. RUB chemists have now gleamed some initial answers from computer simulations. They showed that water stabilises specific charge states on the catalyst surface. "The catalyst and the water sort of speak with each other" says Professor Dominik Marx, depicting the underlying complex charge transfer processes. His research group from the Centre for Theoretical Chemistry also calculated how to increase the efficiency of catalytic systems without water by varying pressure and temperature. The researchers describe the results in the journals "Physical Review Letters" and "Journal of Physical Chemistry Letters."
Heterogeneous catalysis: water or gas as the second phase
In heterogeneous catalysis, researchers combine substances with two different phases - usually solid and gas. Chemical reactions work faster at the resulting interfaces than without a catalyst. Industry uses heterogeneous catalysis for many processes, for example to transform alcohols into certain aldehydes. Titanium dioxide with gold particles bonded to the surface, for example, is suitable as the solid phase. Water - instead of a gas - as the second phase has several advantages: environmentally harmful substances which are required in traditional procedures for the oxidation of alcohols can easily be replaced by atmospheric oxygen. Also, the whole reaction in water is very efficient, even at moderate temperatures.
Charge transfer between water and catalyst
The theoretical chemists have studied what happens in the catalysis at the molecular level by means of so-called ab initio molecular dynamics simulations. The result: a charge transfer takes place between the water and the catalyst. Electrons, or more specifically portions of electron densities, are moved between the solid and the liquid phase. The researchers specu
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| Contact: Dominik Marx dominik.marx@rub.de 49-234-322-8083 Ruhr-University Bochum Source:Eurekalert |
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