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Periodic Density Functional Theory Studies of Vanadia−Titania Catalysts: Structure and Stability of the Oxidized Monolayer

✍ Scribed by Vittadini, Andrea; Selloni, Annabella


Book ID
126943635
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
256 KB
Volume
108
Category
Article
ISSN
0022-3654

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✍ P. González-Navarrete; L. Gracia; M. Calatayud; J. AndréS 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 1013 KB

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