A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming

Autores
Ferreira, María Luján; Nichio, Nora Nancy; Ferretti, Osmar Alberto
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In order to investigate the nature of Ni supported on α-Al2O3 and its modification with Sn in methane reforming reactions, a theoretical study was carried out. A molecular orbital approach of the extended Hückel type was performed to obtain the formation energies of postulated adsorbed and reacted species of CH4, H2O, O2 and CO2 on a model of Ni and NiSn surfaces resembling Ni/α-Al2O3 and NiSn/α-Al2O3. Three different known planes of fcc Ni were considered: (111), (001) and (110). Possible adsorbed and reacted species of CH4, H2O, O2 and CO2 on Ni with Ni all around, Sn fully rounded by Ni and Ni near a Sn were discussed using reaction energies. The interaction NiSn in Ni clusters has been claimed to be of interstitial substitution-type in alloys. The (111) plane is the most reactive for adsorption. In agreement with experimental work, methane activation on Ni is the controlling step in reforming of methane with CO2 (R), partial oxidation with O2 (POM) and mixed reforming using CO2 and O2 (MR). Sn near a Ni changed the adsorption properties of it. Favoured reactions for Sn rounded by Ni on (001) and (111) planes are the adsorption of CO2 and formation of a Sn-CO bond and the generation of Sn-H bonds from methane and water dissociation. The theoretical results are discussed in the context of previously published experimental data.
Fil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Nichio, Nora Nancy. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Ferretti, Osmar Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Materia
Extended HÜCkel
Nickel Catalyst Characterisation
Nickel Supported Catalysts
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/61293
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reformingFerreira, María LujánNichio, Nora NancyFerretti, Osmar AlbertoExtended HÜCkelNickel Catalyst CharacterisationNickel Supported Catalystshttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2In order to investigate the nature of Ni supported on α-Al2O3 and its modification with Sn in methane reforming reactions, a theoretical study was carried out. A molecular orbital approach of the extended Hückel type was performed to obtain the formation energies of postulated adsorbed and reacted species of CH4, H2O, O2 and CO2 on a model of Ni and NiSn surfaces resembling Ni/α-Al2O3 and NiSn/α-Al2O3. Three different known planes of fcc Ni were considered: (111), (001) and (110). Possible adsorbed and reacted species of CH4, H2O, O2 and CO2 on Ni with Ni all around, Sn fully rounded by Ni and Ni near a Sn were discussed using reaction energies. The interaction NiSn in Ni clusters has been claimed to be of interstitial substitution-type in alloys. The (111) plane is the most reactive for adsorption. In agreement with experimental work, methane activation on Ni is the controlling step in reforming of methane with CO2 (R), partial oxidation with O2 (POM) and mixed reforming using CO2 and O2 (MR). Sn near a Ni changed the adsorption properties of it. Favoured reactions for Sn rounded by Ni on (001) and (111) planes are the adsorption of CO2 and formation of a Sn-CO bond and the generation of Sn-H bonds from methane and water dissociation. The theoretical results are discussed in the context of previously published experimental data.Fil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Nichio, Nora Nancy. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Ferretti, Osmar Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaElsevier Science2003-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/61293Ferreira, María Luján; Nichio, Nora Nancy; Ferretti, Osmar Alberto; A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 202; 1-2; 8-2003; 197-2131381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/S1381-1169(03)00195-Xinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S138111690300195Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:26:46Zoai:ri.conicet.gov.ar:11336/61293instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:26:46.939CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming
title A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming
spellingShingle A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming
Ferreira, María Luján
Extended HÜCkel
Nickel Catalyst Characterisation
Nickel Supported Catalysts
title_short A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming
title_full A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming
title_fullStr A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming
title_full_unstemmed A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming
title_sort A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming
dc.creator.none.fl_str_mv Ferreira, María Luján
Nichio, Nora Nancy
Ferretti, Osmar Alberto
author Ferreira, María Luján
author_facet Ferreira, María Luján
Nichio, Nora Nancy
Ferretti, Osmar Alberto
author_role author
author2 Nichio, Nora Nancy
Ferretti, Osmar Alberto
author2_role author
author
dc.subject.none.fl_str_mv Extended HÜCkel
Nickel Catalyst Characterisation
Nickel Supported Catalysts
topic Extended HÜCkel
Nickel Catalyst Characterisation
Nickel Supported Catalysts
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In order to investigate the nature of Ni supported on α-Al2O3 and its modification with Sn in methane reforming reactions, a theoretical study was carried out. A molecular orbital approach of the extended Hückel type was performed to obtain the formation energies of postulated adsorbed and reacted species of CH4, H2O, O2 and CO2 on a model of Ni and NiSn surfaces resembling Ni/α-Al2O3 and NiSn/α-Al2O3. Three different known planes of fcc Ni were considered: (111), (001) and (110). Possible adsorbed and reacted species of CH4, H2O, O2 and CO2 on Ni with Ni all around, Sn fully rounded by Ni and Ni near a Sn were discussed using reaction energies. The interaction NiSn in Ni clusters has been claimed to be of interstitial substitution-type in alloys. The (111) plane is the most reactive for adsorption. In agreement with experimental work, methane activation on Ni is the controlling step in reforming of methane with CO2 (R), partial oxidation with O2 (POM) and mixed reforming using CO2 and O2 (MR). Sn near a Ni changed the adsorption properties of it. Favoured reactions for Sn rounded by Ni on (001) and (111) planes are the adsorption of CO2 and formation of a Sn-CO bond and the generation of Sn-H bonds from methane and water dissociation. The theoretical results are discussed in the context of previously published experimental data.
Fil: Ferreira, María Luján. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Fil: Nichio, Nora Nancy. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Ferretti, Osmar Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
description In order to investigate the nature of Ni supported on α-Al2O3 and its modification with Sn in methane reforming reactions, a theoretical study was carried out. A molecular orbital approach of the extended Hückel type was performed to obtain the formation energies of postulated adsorbed and reacted species of CH4, H2O, O2 and CO2 on a model of Ni and NiSn surfaces resembling Ni/α-Al2O3 and NiSn/α-Al2O3. Three different known planes of fcc Ni were considered: (111), (001) and (110). Possible adsorbed and reacted species of CH4, H2O, O2 and CO2 on Ni with Ni all around, Sn fully rounded by Ni and Ni near a Sn were discussed using reaction energies. The interaction NiSn in Ni clusters has been claimed to be of interstitial substitution-type in alloys. The (111) plane is the most reactive for adsorption. In agreement with experimental work, methane activation on Ni is the controlling step in reforming of methane with CO2 (R), partial oxidation with O2 (POM) and mixed reforming using CO2 and O2 (MR). Sn near a Ni changed the adsorption properties of it. Favoured reactions for Sn rounded by Ni on (001) and (111) planes are the adsorption of CO2 and formation of a Sn-CO bond and the generation of Sn-H bonds from methane and water dissociation. The theoretical results are discussed in the context of previously published experimental data.
publishDate 2003
dc.date.none.fl_str_mv 2003-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/61293
Ferreira, María Luján; Nichio, Nora Nancy; Ferretti, Osmar Alberto; A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 202; 1-2; 8-2003; 197-213
1381-1169
CONICET Digital
CONICET
url http://hdl.handle.net/11336/61293
identifier_str_mv Ferreira, María Luján; Nichio, Nora Nancy; Ferretti, Osmar Alberto; A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 202; 1-2; 8-2003; 197-213
1381-1169
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/S1381-1169(03)00195-X
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S138111690300195X
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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