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Density Functional Theory Study of 11-Atom Germanium Clusters: Effect of Electron Count on Cluster Geometry.

✍ Scribed by R. B. King; I. Silaghi-Dumitrescu; A. Lupan

Publisher: John Wiley and Sons
Year: 2005
Weight: 8 KB
Volume: 36
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.200529001

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Density functional theory was used to study the mechanism for the oxidation of methanol to formaldehyde. A vanadium oxide cluster O¼ ¼V(OH) 3 has been utilized to represent the catalytic system under hydrated conditions, i.e., in the presence of VÀ ÀOH hydroxyl groups. Two types of methoxy-intermedi