Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study

Autores
Amaya Roncancio, Sebastian; Linares, Daniel Humberto; Duarte, Hélio Anderson; Lener, German; Sapag, Manuel Karim
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory was employed to investigate the effect of the hydrogen in the adsorption and direct dissociation of CO on Fe (100) surface. The preadsorption of hydrogen with coverages of 0, 1/3 and 2/3 monolayer (ML) was used in the present investigation. In the case of 1/3 ML of hydrogen, two configurations of adsorption were studied. The presence of hydrogen shows a major transference of electronic density rom Fe surface to CO adsorbed, increasing the adsorption energy of CO from 2.00 eV in clean surface, to 2.76 eV in 2/3 ML of hydrogen. Furthermore, the activation barrier for direct dissociation of CO was 1.13 eV and for the recombination energy 2.28 eV on clean Fe (100) surface. In the same way, the activation barrier for CO in the presence of coadsorbed hydrogen was slightly affected presenting values of 1.06 eV and 1.16 eV to 1/3 ML configurations and 0.98 eV for 2/3 ML of hydrogen. Finally, the recombination energy decreases to 1.63 eV and 1.49 eV for 1/3 ML configurations and to 1.23 eV for 2/3 ML of coadsorbed hydrogen. These results indicate that the CO adsorption and dissociation are favored in the presence of hydrogenated surfaces.
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Linares, Daniel Humberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Duarte, Hélio Anderson. Universidade Federal Do Minas Gerais; Brasil
Fil: Lener, German. 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
Materia
Adsorption
Dissociation
Carbon monoxide
Density functional calculations
Iron
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5679

id CONICETDig_732a363869e83f1533a2f63803da3b82
oai_identifier_str oai:ri.conicet.gov.ar:11336/5679
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT StudyAmaya Roncancio, SebastianLinares, Daniel HumbertoDuarte, Hélio AndersonLener, GermanSapag, Manuel KarimAdsorptionDissociationCarbon monoxideDensity functional calculationsIronhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Density functional theory was employed to investigate the effect of the hydrogen in the adsorption and direct dissociation of CO on Fe (100) surface. The preadsorption of hydrogen with coverages of 0, 1/3 and 2/3 monolayer (ML) was used in the present investigation. In the case of 1/3 ML of hydrogen, two configurations of adsorption were studied. The presence of hydrogen shows a major transference of electronic density rom Fe surface to CO adsorbed, increasing the adsorption energy of CO from 2.00 eV in clean surface, to 2.76 eV in 2/3 ML of hydrogen. Furthermore, the activation barrier for direct dissociation of CO was 1.13 eV and for the recombination energy 2.28 eV on clean Fe (100) surface. In the same way, the activation barrier for CO in the presence of coadsorbed hydrogen was slightly affected presenting values of 1.06 eV and 1.16 eV to 1/3 ML configurations and 0.98 eV for 2/3 ML of hydrogen. Finally, the recombination energy decreases to 1.63 eV and 1.49 eV for 1/3 ML configurations and to 1.23 eV for 2/3 ML of coadsorbed hydrogen. These results indicate that the CO adsorption and dissociation are favored in the presence of hydrogenated surfaces.Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Linares, Daniel Humberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; ArgentinaFil: Duarte, Hélio Anderson. Universidade Federal Do Minas Gerais; BrasilFil: Lener, German. 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; ArgentinaScientific Research2015-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5679Amaya Roncancio, Sebastian; Linares, Daniel Humberto; Duarte, Hélio Anderson; Lener, German; Sapag, Manuel Karim; Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study; Scientific Research; American Journal of Analytical Chemistry; 6; 1; 1-2015; 38-462156-8278enginfo:eu-repo/semantics/altIdentifier/url/http://www.scirp.org/journal/PaperInformation.aspx?paperID=53053info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.4236/ajac.2015.61004info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:25:00Zoai:ri.conicet.gov.ar:11336/5679instacron: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 10:25:01.169CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
title Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
spellingShingle Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
Amaya Roncancio, Sebastian
Adsorption
Dissociation
Carbon monoxide
Density functional calculations
Iron
title_short Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
title_full Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
title_fullStr Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
title_full_unstemmed Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
title_sort Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
dc.creator.none.fl_str_mv Amaya Roncancio, Sebastian
Linares, Daniel Humberto
Duarte, Hélio Anderson
Lener, German
Sapag, Manuel Karim
author Amaya Roncancio, Sebastian
author_facet Amaya Roncancio, Sebastian
Linares, Daniel Humberto
Duarte, Hélio Anderson
Lener, German
Sapag, Manuel Karim
author_role author
author2 Linares, Daniel Humberto
Duarte, Hélio Anderson
Lener, German
Sapag, Manuel Karim
author2_role author
author
author
author
dc.subject.none.fl_str_mv Adsorption
Dissociation
Carbon monoxide
Density functional calculations
Iron
topic Adsorption
Dissociation
Carbon monoxide
Density functional calculations
Iron
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Density functional theory was employed to investigate the effect of the hydrogen in the adsorption and direct dissociation of CO on Fe (100) surface. The preadsorption of hydrogen with coverages of 0, 1/3 and 2/3 monolayer (ML) was used in the present investigation. In the case of 1/3 ML of hydrogen, two configurations of adsorption were studied. The presence of hydrogen shows a major transference of electronic density rom Fe surface to CO adsorbed, increasing the adsorption energy of CO from 2.00 eV in clean surface, to 2.76 eV in 2/3 ML of hydrogen. Furthermore, the activation barrier for direct dissociation of CO was 1.13 eV and for the recombination energy 2.28 eV on clean Fe (100) surface. In the same way, the activation barrier for CO in the presence of coadsorbed hydrogen was slightly affected presenting values of 1.06 eV and 1.16 eV to 1/3 ML configurations and 0.98 eV for 2/3 ML of hydrogen. Finally, the recombination energy decreases to 1.63 eV and 1.49 eV for 1/3 ML configurations and to 1.23 eV for 2/3 ML of coadsorbed hydrogen. These results indicate that the CO adsorption and dissociation are favored in the presence of hydrogenated surfaces.
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Linares, Daniel Humberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
Fil: Duarte, Hélio Anderson. Universidade Federal Do Minas Gerais; Brasil
Fil: Lener, German. 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
description Density functional theory was employed to investigate the effect of the hydrogen in the adsorption and direct dissociation of CO on Fe (100) surface. The preadsorption of hydrogen with coverages of 0, 1/3 and 2/3 monolayer (ML) was used in the present investigation. In the case of 1/3 ML of hydrogen, two configurations of adsorption were studied. The presence of hydrogen shows a major transference of electronic density rom Fe surface to CO adsorbed, increasing the adsorption energy of CO from 2.00 eV in clean surface, to 2.76 eV in 2/3 ML of hydrogen. Furthermore, the activation barrier for direct dissociation of CO was 1.13 eV and for the recombination energy 2.28 eV on clean Fe (100) surface. In the same way, the activation barrier for CO in the presence of coadsorbed hydrogen was slightly affected presenting values of 1.06 eV and 1.16 eV to 1/3 ML configurations and 0.98 eV for 2/3 ML of hydrogen. Finally, the recombination energy decreases to 1.63 eV and 1.49 eV for 1/3 ML configurations and to 1.23 eV for 2/3 ML of coadsorbed hydrogen. These results indicate that the CO adsorption and dissociation are favored in the presence of hydrogenated surfaces.
publishDate 2015
dc.date.none.fl_str_mv 2015-01
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/11336/5679
Amaya Roncancio, Sebastian; Linares, Daniel Humberto; Duarte, Hélio Anderson; Lener, German; Sapag, Manuel Karim; Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study; Scientific Research; American Journal of Analytical Chemistry; 6; 1; 1-2015; 38-46
2156-8278
url http://hdl.handle.net/11336/5679
identifier_str_mv Amaya Roncancio, Sebastian; Linares, Daniel Humberto; Duarte, Hélio Anderson; Lener, German; Sapag, Manuel Karim; Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study; Scientific Research; American Journal of Analytical Chemistry; 6; 1; 1-2015; 38-46
2156-8278
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.scirp.org/journal/PaperInformation.aspx?paperID=53053
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.4236/ajac.2015.61004
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Scientific Research
publisher.none.fl_str_mv Scientific Research
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
_version_ 1844614248001437696
score 13.070432