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
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/5679
Ver los metadatos del registro completo
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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 Técnicas2025-10-15T15:22:11Zoai: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:34982025-10-15 15:22:11.514CONICET 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 |
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2015-01 |
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article |
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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 |
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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 |
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eng |
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