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Updated: May 27, 2026

Temperature-programmed Deoxygenation of Acetic Acid on Molybdenum Carbide Catalysts
Published on: February 7, 2017
Using DFT in search for support effects during methanol oxidation on supported molybdenum oxides
Tim Fievez1, Paul Geerlings, Bert M Weckhuysen
1Vrije Universiteit Brussel (ALGC), Pleinlaan 2, 1050 Brussels, Belgium. tfievez@vub.ac.be
Abstract:
The oxidation of methanol on supported molybdenum oxides was studied using DFT. Starting from a cluster model for a mono-oxo and di-oxo molybdenum oxide on a SiO(2) support, the reaction energies and rates for the oxidation of methanol were computed and interpreted with chemical reaction indices. This pointed out that the apparent barrier was significantly lower on the mono-oxide model, favoring it over the di-oxo species. Accordingly, we assumed similar behavior on Al(2)O(3), TiO(2) and ZrO(2) supports, so that we could compare characteristics over different supports. The obtained reaction energies and rates followed the experimental turn-over frequency (TOF) sequence.
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