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

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

Publisher
John Wiley and Sons
Year
2003
Weight
49 KB
Volume
34
Category
Article
ISSN
0931-7597

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Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster
✍ P. GonzΓ‘lez-Navarrete; L. Gracia; M. Calatayud; J. AndrΓ©S πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 1013 KB

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