Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach

Autores
Branda, Maria Marta; Garda, Graciela Raquel; Rodriguez, Horacio Adolfo; Castellani, Norberto Jorge
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory (DFT) cluster model calculations on methanol reactions on the β-Ga 2 O 3 (1 0 0) surface have been realized. β-Ga 2 O 3 structure has tetrahedral and octahedral ions and the results of gallia-methanol interaction are different depending on the local surface chemical composition. The surface without oxygen vacancies is very reactive and produces the methanol molecule decomposition. The unsaturated surface oxygen atoms strongly oxidize the methanol molecule. CO 2 and H 2 O molecules are produced when methanol reacts with a free oxygen vacancy surface on octahedral gallium sites. On the other hand, H 2 CO is found after the reaction of this molecule with a free O vacancy surface on tetrahedral gallium sites. A weak interaction between the remaining CO 2 molecule and the oxide surface was found, being this molecule easy to desorb. Otherwise, H 2 CO has a stronger surface bond and it could suffer a later oxidation. © 2007 Elsevier B.V. All rights reserved.
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Rodriguez, Horacio Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
Catalysis
Dft
Gallia Surface
Methanol Decomposition
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/70971
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approachBranda, Maria MartaGarda, Graciela RaquelRodriguez, Horacio AdolfoCastellani, Norberto JorgeCatalysisDftGallia SurfaceMethanol Decompositionhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2Density functional theory (DFT) cluster model calculations on methanol reactions on the β-Ga 2 O 3 (1 0 0) surface have been realized. β-Ga 2 O 3 structure has tetrahedral and octahedral ions and the results of gallia-methanol interaction are different depending on the local surface chemical composition. The surface without oxygen vacancies is very reactive and produces the methanol molecule decomposition. The unsaturated surface oxygen atoms strongly oxidize the methanol molecule. CO 2 and H 2 O molecules are produced when methanol reacts with a free oxygen vacancy surface on octahedral gallium sites. On the other hand, H 2 CO is found after the reaction of this molecule with a free O vacancy surface on tetrahedral gallium sites. A weak interaction between the remaining CO 2 molecule and the oxide surface was found, being this molecule easy to desorb. Otherwise, H 2 CO has a stronger surface bond and it could suffer a later oxidation. © 2007 Elsevier B.V. All rights reserved.Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Rodriguez, Horacio Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaElsevier Science2007-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70971Branda, Maria Marta; Garda, Graciela Raquel; Rodriguez, Horacio Adolfo; Castellani, Norberto Jorge; Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach; Elsevier Science; Applied Surface Science; 254; 1 SPEC. ISS.; 10-2007; 120-1240169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2007.07.058info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S016943320700949Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:57:04Zoai:ri.conicet.gov.ar:11336/70971instacron: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:34982025-10-15 14:57:05.103CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach
title Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach
spellingShingle Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach
Branda, Maria Marta
Catalysis
Dft
Gallia Surface
Methanol Decomposition
title_short Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach
title_full Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach
title_fullStr Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach
title_full_unstemmed Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach
title_sort Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach
dc.creator.none.fl_str_mv Branda, Maria Marta
Garda, Graciela Raquel
Rodriguez, Horacio Adolfo
Castellani, Norberto Jorge
author Branda, Maria Marta
author_facet Branda, Maria Marta
Garda, Graciela Raquel
Rodriguez, Horacio Adolfo
Castellani, Norberto Jorge
author_role author
author2 Garda, Graciela Raquel
Rodriguez, Horacio Adolfo
Castellani, Norberto Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Catalysis
Dft
Gallia Surface
Methanol Decomposition
topic Catalysis
Dft
Gallia Surface
Methanol Decomposition
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Density functional theory (DFT) cluster model calculations on methanol reactions on the β-Ga 2 O 3 (1 0 0) surface have been realized. β-Ga 2 O 3 structure has tetrahedral and octahedral ions and the results of gallia-methanol interaction are different depending on the local surface chemical composition. The surface without oxygen vacancies is very reactive and produces the methanol molecule decomposition. The unsaturated surface oxygen atoms strongly oxidize the methanol molecule. CO 2 and H 2 O molecules are produced when methanol reacts with a free oxygen vacancy surface on octahedral gallium sites. On the other hand, H 2 CO is found after the reaction of this molecule with a free O vacancy surface on tetrahedral gallium sites. A weak interaction between the remaining CO 2 molecule and the oxide surface was found, being this molecule easy to desorb. Otherwise, H 2 CO has a stronger surface bond and it could suffer a later oxidation. © 2007 Elsevier B.V. All rights reserved.
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Rodriguez, Horacio Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description Density functional theory (DFT) cluster model calculations on methanol reactions on the β-Ga 2 O 3 (1 0 0) surface have been realized. β-Ga 2 O 3 structure has tetrahedral and octahedral ions and the results of gallia-methanol interaction are different depending on the local surface chemical composition. The surface without oxygen vacancies is very reactive and produces the methanol molecule decomposition. The unsaturated surface oxygen atoms strongly oxidize the methanol molecule. CO 2 and H 2 O molecules are produced when methanol reacts with a free oxygen vacancy surface on octahedral gallium sites. On the other hand, H 2 CO is found after the reaction of this molecule with a free O vacancy surface on tetrahedral gallium sites. A weak interaction between the remaining CO 2 molecule and the oxide surface was found, being this molecule easy to desorb. Otherwise, H 2 CO has a stronger surface bond and it could suffer a later oxidation. © 2007 Elsevier B.V. All rights reserved.
publishDate 2007
dc.date.none.fl_str_mv 2007-10
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/11336/70971
Branda, Maria Marta; Garda, Graciela Raquel; Rodriguez, Horacio Adolfo; Castellani, Norberto Jorge; Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach; Elsevier Science; Applied Surface Science; 254; 1 SPEC. ISS.; 10-2007; 120-124
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70971
identifier_str_mv Branda, Maria Marta; Garda, Graciela Raquel; Rodriguez, Horacio Adolfo; Castellani, Norberto Jorge; Methanol decomposition on the β-Ga 2 O 3 (1 0 0) surface: A DFT approach; Elsevier Science; Applied Surface Science; 254; 1 SPEC. ISS.; 10-2007; 120-124
0169-4332
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/j.apsusc.2007.07.058
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S016943320700949X
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
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)
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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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