A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania and zirconia

A density functional theory study of the oxidation of methanol to formaldehyde over vanadia... The mechanism of the selective oxidation of methanol to formaldehyde over vanadia supported on silica, titania and zirconia, suggested recently by Khaliullin and Bell, has been critically reconsidered at the same density functional theory (B3LYP/6-31G*) level. It was shown that an improper use of cluster models mimicking an intrinsic support structure may result in the failure to explain the observed experimental findings like those found in the above paper, i.e. when considering the activation energies and TOF between those three different supports, as well as the next-nearestneighbor V environment geometry for vanadia supported on titania catalyst. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania and zirconia

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Publisher
Brill Academic Publishers
Copyright
Copyright © 2004 by VSP 2004
Subject
Chemistry; Inorganic Chemistry; Physical Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856704322798115
Publisher site
See Article on Publisher Site

Abstract

The mechanism of the selective oxidation of methanol to formaldehyde over vanadia supported on silica, titania and zirconia, suggested recently by Khaliullin and Bell, has been critically reconsidered at the same density functional theory (B3LYP/6-31G*) level. It was shown that an improper use of cluster models mimicking an intrinsic support structure may result in the failure to explain the observed experimental findings like those found in the above paper, i.e. when considering the activation energies and TOF between those three different supports, as well as the next-nearestneighbor V environment geometry for vanadia supported on titania catalyst.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Oct 20, 2004

References

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