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A Density Functional Theory Study of the Oxidation of Methanol to Formaldehyde over Vanadia Supported on Silica, Titania, and Zirconia

✍ Scribed by Khaliullin, Rustam Z.; Bell, Alexis T.


Book ID
125510185
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
116 KB
Volume
106
Category
Article
ISSN
0022-3654

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Density functional theory study of the o
✍ 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