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dc.contributor.author
Amaya Roncancio, Sebastian
dc.contributor.author
Linares, Daniel Humberto
dc.contributor.author
Duarte, Hélio Anderson
dc.contributor.author
Lener, German
dc.contributor.author
Sapag, Manuel Karim
dc.date.available
2016-05-16T14:44:49Z
dc.date.issued
2015-01
dc.identifier.citation
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
dc.identifier.uri
http://hdl.handle.net/11336/5679
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Scientific Research
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
Adsorption
dc.subject
Dissociation
dc.subject
Carbon Monoxide
dc.subject
Density Functional Calculations
dc.subject
Iron
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-05-13T15:19:48Z
dc.identifier.eissn
2156-8278
dc.journal.volume
6
dc.journal.number
1
dc.journal.pagination
38-46
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Irvine
dc.description.fil
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
dc.description.fil
Fil: Linares, Daniel Humberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
dc.description.fil
Fil: Duarte, Hélio Anderson. Universidade Federal Do Minas Gerais; Brasil
dc.description.fil
Fil: Lener, German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
dc.description.fil
Fil: Sapag, Manuel Karim. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Física Aplicada; Argentina
dc.journal.title
American Journal of Analytical Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.scirp.org/journal/PaperInformation.aspx?paperID=53053
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.4236/ajac.2015.61004
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.4236/ajac.2015.61004


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