A DFT insight into phenol adsorption on Mn-Ce oxide

Phenol, an important precursor for many industrial processes, is a nocive contaminant even at very low concentration because of its high toxicity and stability. Thus, its complete removal from wastewater becomes crucial and drives the search for catalysts that would efficiently adsorb and oxidize ph...

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Detalles Bibliográficos
Autores principales: Garcia Pintos, Delfina, D'Alessandro, Oriana, Juan, Alfredo, Sambeth, Jorge Enrique, Irigoyen, Beatriz
Formato: Objeto de conferencia
Lenguaje:Inglés
Publicado: 2013
Materias:
Química
Phenol adsorption
Mn-Ce oxide
Surface active sites
DFT calculations
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/122257
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-122257
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Phenol adsorption
Mn-Ce oxide
Surface active sites
DFT calculations
spellingShingle Química
Phenol adsorption
Mn-Ce oxide
Surface active sites
DFT calculations
Garcia Pintos, Delfina
D'Alessandro, Oriana
Juan, Alfredo
Sambeth, Jorge Enrique
Irigoyen, Beatriz
A DFT insight into phenol adsorption on Mn-Ce oxide
topic_facet Química
Phenol adsorption
Mn-Ce oxide
Surface active sites
DFT calculations
description Phenol, an important precursor for many industrial processes, is a nocive contaminant even at very low concentration because of its high toxicity and stability. Thus, its complete removal from wastewater becomes crucial and drives the search for catalysts that would efficiently adsorb and oxidize phenol molecules. Recently, Ce-Mn oxides catalytic performance was tested in phenol removal from water at 100 ºC, and atmospheric pressure. The results suggested the participation of MnOx species in this process, while DRIFTS spectra of Mn-Ce oxide sample indicated the formation of surface phenolate groups. However, the role of Ce and Mn cations during phenol adsorption on MnOx-CeO2 solid solutions is still not fully understood. Thus, in this work we performed ab-initio total energy calculations to evaluate the interactions of a phenol molecule on the 12.5% Mn-doped CeO2 (111) surface.
format Objeto de conferencia
Objeto de conferencia
author Garcia Pintos, Delfina
D'Alessandro, Oriana
Juan, Alfredo
Sambeth, Jorge Enrique
Irigoyen, Beatriz
author_facet Garcia Pintos, Delfina
D'Alessandro, Oriana
Juan, Alfredo
Sambeth, Jorge Enrique
Irigoyen, Beatriz
author_sort Garcia Pintos, Delfina
title A DFT insight into phenol adsorption on Mn-Ce oxide
title_short A DFT insight into phenol adsorption on Mn-Ce oxide
title_full A DFT insight into phenol adsorption on Mn-Ce oxide
title_fullStr A DFT insight into phenol adsorption on Mn-Ce oxide
title_full_unstemmed A DFT insight into phenol adsorption on Mn-Ce oxide
title_sort dft insight into phenol adsorption on mn-ce oxide
publishDate 2013
url http://sedici.unlp.edu.ar/handle/10915/122257
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