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dc.contributor.author
Gómez, Elizabeth del Valle
dc.contributor.author
Avalle, Lucia Bernardita
dc.contributor.author
Gimenez, Maria Cecilia
dc.date.available
2021-01-29T18:53:15Z
dc.date.issued
2019-03-15
dc.identifier.citation
Gómez, Elizabeth del Valle; Avalle, Lucia Bernardita; Gimenez, Maria Cecilia; Percolation of hydrogen atoms adsorbed on Cu(100) surfaces: DFT, Monte Carlo and finite size scaling techniques; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 44; 14; 15-3-2019; 7083-7094
dc.identifier.issn
0360-3199
dc.identifier.uri
http://hdl.handle.net/11336/124267
dc.description.abstract
Hydrogen adsorption on Cu(100) surfaces was studied taking into account percolation problem. In order to represent the real system, DFT calculations were perfomed to calculate adsorption energies of a hydrogen atom in different environments, according to the number of first neighbours present at each adsorption site. This information was employed in canonical and grand canonical Monte Carlo simulations and the percolation threshold was calculated for different temperatures. A phase diagram which separates percolating and non percolating regions was obtained. Critical exponents were also calculated in order to study the universality of the system. At temperatures below 200K, a particular and interesting behavior was observed, which is evidenced by the results obtained for the isotherms, phase diagram and critical exponents. At higher temperatures, the behavior observed for percolating properties is that expected for repulsive interactions between neighboring adsorbed hydrogen atoms.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ADSORPTION
dc.subject
DFT
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HYDROGEN
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MONTE CARLO SIMULATION
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PERCOLATION
dc.subject
SURFACES
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Percolation of hydrogen atoms adsorbed on Cu(100) surfaces: DFT, Monte Carlo and finite size scaling techniques
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-19T21:27:42Z
dc.journal.volume
44
dc.journal.number
14
dc.journal.pagination
7083-7094
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Gómez, Elizabeth del Valle. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
dc.description.fil
Fil: Avalle, Lucia Bernardita. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
dc.description.fil
Fil: Gimenez, Maria Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
dc.journal.title
International Journal of Hydrogen Energy
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0360319919303726
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.ijhydene.2019.01.213
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