Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 39: Heterogeneous Catalysis

O 39.4: Poster

Dienstag, 17. März 2015, 18:15–21:00, Poster A

The formox process: catalytic oxidation of methanol to formaldehyde — •Marcos Rellán and Núria López — Institute of Chemical Research of Catalonia (ICIQ), Av. Països Catalans 16, 43007 Tarragona, Spain

Methanol is an important source to the production of formaldehyde, one of the most important industrial and research chemicals of the world. Comprehension of this process is the first step to understand the catalytic oxidation of heavy molecular weight alcohols. Selectivity is the next frontier in research of new catalytic processes and Density Functional Theory (DFT) has become an essential tool to understand and control catalytic activity and selectivity. In this work, we have performed a DFT study of oxidation mechanism of methanol in MoO₂ and MoO₃ (formox process) to explain the experimental selectivity.

Some experimental studies concluded that MoO₃ can give a good yield and selectivity to formaldehyde under aerobic conditions. In the contrast, MoO₂ give a poor relationship between yield and selectivity in the same conditions. In anaerobic conditions the selectivity of MoO₃ to formaldehyde also is poor. We have found that the electronic structure stoichiometry controls activity and selectivity, and Mo-sites can be fine tuned to provide best yields.