Studies of the structure of vanadium species in VAPO-5 molecular sieves via density functional theory computation and Raman spectroscopy

Citation
Hy. Cheng et al., Studies of the structure of vanadium species in VAPO-5 molecular sieves via density functional theory computation and Raman spectroscopy, J PHYS CH B, 104(44), 2000, pp. 10293-10297
Citations number
28
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106 → ACNP
Volume
104
Issue
44
Year of publication
2000
Pages
10293 - 10297
Database
ISI
SICI code
1520-6106(20001109)104:44<10293:SOTSOV>2.0.ZU;2-4
Abstract
Based on the density functional theory calculation using B3LYP hybrid metho d, a distorted square pyramidal (V4+=O)(O-f)(4) unit in a reduced and dehyd rated VAPO-5 is formed by the vanadium (IV) oxide ion anchored to two neigh boring 12-membered TO4 rings of the aluminophosphate-5 lattice. By breaking two V-O-T bonds on one twelve-membered-ring to form another V=O bond, V4can be oxidized to a tetrahedral di-oxo V5+O4 unit. The computed structures of vanadium oxide species have been confirmed by Raman spectroscopy.