A DFT insight into phenol adsorption on Mn-Ce oxide

Autores
Garcia Pintos, Delfina; D'Alessandro, Oriana; Juan, Alfredo; Sambeth, Jorge Enrique; Irigoyen, Beatriz
Año de publicación
2013
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
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.
Centro de Investigación y Desarrollo en Tecnología de Pinturas
Materia
Química
Phenol adsorption
Mn-Ce oxide
Surface active sites
DFT calculations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/122257
Acceder
id SEDICI_65d70128bebbe756978ee0df086f1dea
oai_identifier_str oai:sedici.unlp.edu.ar:10915/122257
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A DFT insight into phenol adsorption on Mn-Ce oxideGarcia Pintos, DelfinaD'Alessandro, OrianaJuan, AlfredoSambeth, Jorge EnriqueIrigoyen, BeatrizQuímicaPhenol adsorptionMn-Ce oxideSurface active sitesDFT calculationsPhenol, 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.Centro de Investigación y Desarrollo en Tecnología de Pinturas2013-09info:eu-repo/semantics/conferenceObjectinfo:eu-repo/semantics/publishedVersionObjeto de conferenciahttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/122257enginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T11:01:03Zoai:sedici.unlp.edu.ar:10915/122257Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:01:04.016SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A DFT insight into phenol adsorption on Mn-Ce oxide
title A DFT insight into phenol adsorption on Mn-Ce oxide
spellingShingle A DFT insight into phenol adsorption on Mn-Ce oxide
Garcia Pintos, Delfina
Química
Phenol adsorption
Mn-Ce oxide
Surface active sites
DFT calculations
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 A DFT insight into phenol adsorption on Mn-Ce oxide
dc.creator.none.fl_str_mv Garcia Pintos, Delfina
D'Alessandro, Oriana
Juan, Alfredo
Sambeth, Jorge Enrique
Irigoyen, Beatriz
author Garcia Pintos, Delfina
author_facet Garcia Pintos, Delfina
D'Alessandro, Oriana
Juan, Alfredo
Sambeth, Jorge Enrique
Irigoyen, Beatriz
author_role author
author2 D'Alessandro, Oriana
Juan, Alfredo
Sambeth, Jorge Enrique
Irigoyen, Beatriz
author2_role author
author
author
author
dc.subject.none.fl_str_mv Química
Phenol adsorption
Mn-Ce oxide
Surface active sites
DFT calculations
topic Química
Phenol adsorption
Mn-Ce oxide
Surface active sites
DFT calculations
dc.description.none.fl_txt_mv 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.
Centro de Investigación y Desarrollo en Tecnología de Pinturas
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.
publishDate 2013
dc.date.none.fl_str_mv 2013-09
dc.type.none.fl_str_mv info:eu-repo/semantics/conferenceObject
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dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/122257
url http://sedici.unlp.edu.ar/handle/10915/122257
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
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reponame_str SEDICI (UNLP)
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instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
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