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Using DFT in Search for Support Effects During Methanol Oxidation on Supported Molybdenum Oxides
Author(s) -
Fievez Tim,
Geerlings Paul,
Weckhuysen Bert M.,
De Proft Frank
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100607
Subject(s) - molybdenum , methanol , molybdenum oxide , chemistry , oxide , cluster (spacecraft) , density functional theory , inorganic chemistry , computational chemistry , organic chemistry , computer science , programming language
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.