title: Using DFT in search for support effects during methanol oxidation on supported molybdenum oxides.
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.
authors: Vrije Universiteit Brussel (ALGC), Pleinlaan 2, 1050 Brussels, Belgium. tfievez@vub.ac.be
authors: Tim
authors: T
authors: Fievez
authors: Paul
authors: P
authors: Geerlings
authors: Bert M
authors: BM
authors: Weckhuysen
authors: Frank
authors: F
authors: De Proft