On the Determination of the Location of Metal Clusters Supported on Molecular Sieves by X-ray Absorption Spectroscopy
Article Abstract:
Two factors, a smaller coordination number and an increase in the Debye-Waller factor which may account for smaller metal-metal contributions found in the EXAFS of zeolite supported metals compared to metals on nonporous supports are experimented upon. A decrease in the metal-metal contributions to an exponential dampening of the EXAFS oscillations resulting from contributions of the zeolite lattice atoms and an increase in the Debye-Waller factor is indicated.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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Studies of the structures of vanadium species in VAPO-5 molecular sieves via density functional theory computation and Raman spectroscopy
Article Abstract:
A distorted square pyramidal [V(super 4+)=O][O(sub f)](sub 4) unit in a reduced and dehydrated VAPO-5 by the vanadium (IV) oxide ion anchored to two neighboring 12-membered TO(sub 4) rings of the aluminophosphate-5 lattice based on the density functional theory calculation using B3LYP hybrid method is formed. The computed structures of vanadium oxide species by Raman spectroscopy are confirmed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin
Article Abstract:
The electron paramagnetic resonance (EPR) parameters of amavadin was analyzed and used to evaluate density-functional theory methods for the computation of EPR parameters in transition-metal complexes. Amavadin is an unusual eight-coordinate vanadium(IV) complex isolated from Amanita muscaria mushrooms.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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