Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/15525
Title: The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques
Keywords: Niobia
Fenton-like mechanism
DFT calculations
ESI-MS
Discrete Fourier transform
Degradation mechanism
Mecanismo semelhante a Fenton
Cálculos DFT
Teoria do funcional da densidade
Mecanismo de degradação
Issue Date: 2009
Publisher: Taylor & Francis
Citation: RAMALHO, T. C. et al. The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques. Molecular Physics, London, v. 107, n. 2, p. 171-179, 2009.
Abstract: This paper describes the preparation and use of a new class of materials based on synthetic niobia as catalysts in the oxidation of organic compounds in aqueous medium. The chemical reactions were carried out in the presence of hydrogen peroxide (H2O2). The material was characterized with X-ray diffraction, XPS and H2-TPR (temperature-programmed reduction) measurements. The organic molecule methylene-blue was used in the decomposition study as a probe contaminant. The analysis using the ESI-MS technique showed complete oxidation observed through different intermediates. This suggests the use of niobia species as an efficient Fenton-like catalyst in degradation reactions. Theoretical quantum DFT calculations were carried out in order to understand the degradation mechanism.
URI: http://www.tandfonline.com/doi/abs/10.1080/00268970902769489
repositorio.ufla.br/jspui/handle/1/15525
Appears in Collections:DQI - Artigos publicados em periódicos

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