Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study

Autores
Amaya Roncancio, Sebastian; Linares, D. H.; Sapag, Manuel Karim; Rojas, Mariana Isabel
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density Functional Theory (DFT) was employed to study the influence of coadsorbed hydrogen in CO dissociation and C hydrogenation on Fe(100). The formation of species CHn (n = 1, 2, 3) from the reaction CHn−1 + H as well as CO dissociation was analyzed in terms of hydrogen coverage. The active sites for the adsorption and reaction of each intermediate product on the catalytic surface and the reaction pathways of the products were determined. Mulliken population analysis was carried out to evaluate the charge transfer in the CHn/Fe system. It was observed that carbon transfers charge in all cases, while the catalyst transfers charge principally in the adsorption of CH2 and CH3. To determine the effect of hydrogen on CO dissociation and CHn formation, coverages of 0, 0.25, 0.50 and 0.75 monolayers of hydrogen were employed. The CO adsorption energy shows slight variations in the presence of hydrogen, while in CO dissociation the variations of the barriers were negligible. In CHn adsorption, slight changes in the energies were observed. The reaction of C hydrogenation exhibited sensitivity to the presence of hydrogen, showing that CH and CH2 formation were endothermic processes, while CH3 formation showed an exothermic or endothermic behavior, depending on the final adsorption configuration.
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Linares, D. H.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Sapag, Manuel Karim. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Rojas, Mariana Isabel. Universidad Nacional de Córdoba; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones en Físicoquímica de Córdoba; Argentina; Argentina
Materia
Influence
Coadsorbed H in Co
Dissociation
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:11336/14603
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT studyAmaya Roncancio, SebastianLinares, D. H.Sapag, Manuel KarimRojas, Mariana IsabelInfluenceCoadsorbed H in CoDissociationhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2Density Functional Theory (DFT) was employed to study the influence of coadsorbed hydrogen in CO dissociation and C hydrogenation on Fe(100). The formation of species CHn (n = 1, 2, 3) from the reaction CHn−1 + H as well as CO dissociation was analyzed in terms of hydrogen coverage. The active sites for the adsorption and reaction of each intermediate product on the catalytic surface and the reaction pathways of the products were determined. Mulliken population analysis was carried out to evaluate the charge transfer in the CHn/Fe system. It was observed that carbon transfers charge in all cases, while the catalyst transfers charge principally in the adsorption of CH2 and CH3. To determine the effect of hydrogen on CO dissociation and CHn formation, coverages of 0, 0.25, 0.50 and 0.75 monolayers of hydrogen were employed. The CO adsorption energy shows slight variations in the presence of hydrogen, while in CO dissociation the variations of the barriers were negligible. In CHn adsorption, slight changes in the energies were observed. The reaction of C hydrogenation exhibited sensitivity to the presence of hydrogen, showing that CH and CH2 formation were endothermic processes, while CH3 formation showed an exothermic or endothermic behavior, depending on the final adsorption configuration.Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Linares, D. H.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Sapag, Manuel Karim. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Rojas, Mariana Isabel. Universidad Nacional de Córdoba; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones en Físicoquímica de Córdoba; Argentina; ArgentinaElsevier2015-05info: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/11336/14603Amaya Roncancio, Sebastian; Linares, D. H.; Sapag, Manuel Karim; Rojas, Mariana Isabel; Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study; Elsevier; Applied Surface Science; 346; 5-2015; 438-4420169-4332enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433215008399info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2015.03.215info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:59:07Zoai:ri.conicet.gov.ar:11336/14603instacron: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:34982025-10-22 11:59:07.383CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study
title Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study
spellingShingle Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study
Amaya Roncancio, Sebastian
Influence
Coadsorbed H in Co
Dissociation
title_short Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study
title_full Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study
title_fullStr Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study
title_full_unstemmed Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study
title_sort Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study
dc.creator.none.fl_str_mv Amaya Roncancio, Sebastian
Linares, D. H.
Sapag, Manuel Karim
Rojas, Mariana Isabel
author Amaya Roncancio, Sebastian
author_facet Amaya Roncancio, Sebastian
Linares, D. H.
Sapag, Manuel Karim
Rojas, Mariana Isabel
author_role author
author2 Linares, D. H.
Sapag, Manuel Karim
Rojas, Mariana Isabel
author2_role author
author
author
dc.subject.none.fl_str_mv Influence
Coadsorbed H in Co
Dissociation
topic Influence
Coadsorbed H in Co
Dissociation
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Density Functional Theory (DFT) was employed to study the influence of coadsorbed hydrogen in CO dissociation and C hydrogenation on Fe(100). The formation of species CHn (n = 1, 2, 3) from the reaction CHn−1 + H as well as CO dissociation was analyzed in terms of hydrogen coverage. The active sites for the adsorption and reaction of each intermediate product on the catalytic surface and the reaction pathways of the products were determined. Mulliken population analysis was carried out to evaluate the charge transfer in the CHn/Fe system. It was observed that carbon transfers charge in all cases, while the catalyst transfers charge principally in the adsorption of CH2 and CH3. To determine the effect of hydrogen on CO dissociation and CHn formation, coverages of 0, 0.25, 0.50 and 0.75 monolayers of hydrogen were employed. The CO adsorption energy shows slight variations in the presence of hydrogen, while in CO dissociation the variations of the barriers were negligible. In CHn adsorption, slight changes in the energies were observed. The reaction of C hydrogenation exhibited sensitivity to the presence of hydrogen, showing that CH and CH2 formation were endothermic processes, while CH3 formation showed an exothermic or endothermic behavior, depending on the final adsorption configuration.
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Linares, D. H.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Sapag, Manuel Karim. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Rojas, Mariana Isabel. Universidad Nacional de Córdoba; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones en Físicoquímica de Córdoba; Argentina; Argentina
description Density Functional Theory (DFT) was employed to study the influence of coadsorbed hydrogen in CO dissociation and C hydrogenation on Fe(100). The formation of species CHn (n = 1, 2, 3) from the reaction CHn−1 + H as well as CO dissociation was analyzed in terms of hydrogen coverage. The active sites for the adsorption and reaction of each intermediate product on the catalytic surface and the reaction pathways of the products were determined. Mulliken population analysis was carried out to evaluate the charge transfer in the CHn/Fe system. It was observed that carbon transfers charge in all cases, while the catalyst transfers charge principally in the adsorption of CH2 and CH3. To determine the effect of hydrogen on CO dissociation and CHn formation, coverages of 0, 0.25, 0.50 and 0.75 monolayers of hydrogen were employed. The CO adsorption energy shows slight variations in the presence of hydrogen, while in CO dissociation the variations of the barriers were negligible. In CHn adsorption, slight changes in the energies were observed. The reaction of C hydrogenation exhibited sensitivity to the presence of hydrogen, showing that CH and CH2 formation were endothermic processes, while CH3 formation showed an exothermic or endothermic behavior, depending on the final adsorption configuration.
publishDate 2015
dc.date.none.fl_str_mv 2015-05
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/11336/14603
Amaya Roncancio, Sebastian; Linares, D. H.; Sapag, Manuel Karim; Rojas, Mariana Isabel; Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study; Elsevier; Applied Surface Science; 346; 5-2015; 438-442
0169-4332
url http://hdl.handle.net/11336/14603
identifier_str_mv Amaya Roncancio, Sebastian; Linares, D. H.; Sapag, Manuel Karim; Rojas, Mariana Isabel; Influence of coadsorbed H in CO dissociation and CH n formation on Fe (100): A DFT study; Elsevier; Applied Surface Science; 346; 5-2015; 438-442
0169-4332
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433215008399
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2015.03.215
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 12.982451

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