A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions

Autores
Gómez, M. M.; Vara, J. M.; Hernández, J. C.; Salvarezza, Roberto Carlos; Arvia, Alejandro Jorge
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Two-dimensional Monte Carlo simulations for adsorption on a columnar structured substrate were made to explore the steric effects of pore width and depth on molecular adsorption under adsorbate-adsorbate repulsive interactions. Simulation adsorption data fit a Frumkin-type isotherm for each set of pore width, depth and top column dimensions. As pore depth increases and pore width approaches the adsorbate molecular size, the surface coverage by adsorbed particles decreases sharply. Therefore, the adsorbate–adsorbate interaction parameters derived from the simulated isotherms exhibit a marked dependence on the substrate roughness factor (R). Phenomenologically, the influence of R on the isotherms is smoothed down by introducing a correction factor (f), which allowed us to collapse all simulated isotherms into a single isotherm. Results from the model are qualitatively compared to earlier observations about the influence of columnar structured gold surface roughness on the adsorption of 1,10-phenantroline in acid solution (oph) at constant potential (E > Epzc)
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Adsorption at columnar surfaces
Adsorption modelling
Monte Carlo simulation
1,10-Phenantroline adsorption on gold
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/118554
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/118554
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactionsGómez, M. M.Vara, J. M.Hernández, J. C.Salvarezza, Roberto CarlosArvia, Alejandro JorgeCiencias ExactasQuímicaAdsorption at columnar surfacesAdsorption modellingMonte Carlo simulation1,10-Phenantroline adsorption on goldTwo-dimensional Monte Carlo simulations for adsorption on a columnar structured substrate were made to explore the steric effects of pore width and depth on molecular adsorption under adsorbate-adsorbate repulsive interactions. Simulation adsorption data fit a Frumkin-type isotherm for each set of pore width, depth and top column dimensions. As pore depth increases and pore width approaches the adsorbate molecular size, the surface coverage by adsorbed particles decreases sharply. Therefore, the adsorbate–adsorbate interaction parameters derived from the simulated isotherms exhibit a marked dependence on the substrate roughness factor (R). Phenomenologically, the influence of R on the isotherms is smoothed down by introducing a correction factor (<i>f</i>), which allowed us to collapse all simulated isotherms into a single isotherm. Results from the model are qualitatively compared to earlier observations about the influence of columnar structured gold surface roughness on the adsorption of 1,10-phenantroline in acid solution (<i>oph</i>) at constant potential (E > E<sub>pzc</sub>)Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2001info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf405–413http://sedici.unlp.edu.ar/handle/10915/118554enginfo:eu-repo/semantics/altIdentifier/issn/0013-4686info:eu-repo/semantics/altIdentifier/doi/10.1016/S0013-4686(01)00731-9info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:08:50Zoai:sedici.unlp.edu.ar:10915/118554Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:08:50.392SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions
title A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions
spellingShingle A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions
Gómez, M. M.
Ciencias Exactas
Química
Adsorption at columnar surfaces
Adsorption modelling
Monte Carlo simulation
1,10-Phenantroline adsorption on gold
title_short A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions
title_full A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions
title_fullStr A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions
title_full_unstemmed A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions
title_sort A model for molecular adsorption on the surface of a columnar structure including steric effects and adsorbate–adsorbate repulsive interactions
dc.creator.none.fl_str_mv Gómez, M. M.
Vara, J. M.
Hernández, J. C.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
author Gómez, M. M.
author_facet Gómez, M. M.
Vara, J. M.
Hernández, J. C.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
author_role author
author2 Vara, J. M.
Hernández, J. C.
Salvarezza, Roberto Carlos
Arvia, Alejandro Jorge
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Adsorption at columnar surfaces
Adsorption modelling
Monte Carlo simulation
1,10-Phenantroline adsorption on gold
topic Ciencias Exactas
Química
Adsorption at columnar surfaces
Adsorption modelling
Monte Carlo simulation
1,10-Phenantroline adsorption on gold
dc.description.none.fl_txt_mv Two-dimensional Monte Carlo simulations for adsorption on a columnar structured substrate were made to explore the steric effects of pore width and depth on molecular adsorption under adsorbate-adsorbate repulsive interactions. Simulation adsorption data fit a Frumkin-type isotherm for each set of pore width, depth and top column dimensions. As pore depth increases and pore width approaches the adsorbate molecular size, the surface coverage by adsorbed particles decreases sharply. Therefore, the adsorbate–adsorbate interaction parameters derived from the simulated isotherms exhibit a marked dependence on the substrate roughness factor (R). Phenomenologically, the influence of R on the isotherms is smoothed down by introducing a correction factor (<i>f</i>), which allowed us to collapse all simulated isotherms into a single isotherm. Results from the model are qualitatively compared to earlier observations about the influence of columnar structured gold surface roughness on the adsorption of 1,10-phenantroline in acid solution (<i>oph</i>) at constant potential (E > E<sub>pzc</sub>)
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description Two-dimensional Monte Carlo simulations for adsorption on a columnar structured substrate were made to explore the steric effects of pore width and depth on molecular adsorption under adsorbate-adsorbate repulsive interactions. Simulation adsorption data fit a Frumkin-type isotherm for each set of pore width, depth and top column dimensions. As pore depth increases and pore width approaches the adsorbate molecular size, the surface coverage by adsorbed particles decreases sharply. Therefore, the adsorbate–adsorbate interaction parameters derived from the simulated isotherms exhibit a marked dependence on the substrate roughness factor (R). Phenomenologically, the influence of R on the isotherms is smoothed down by introducing a correction factor (<i>f</i>), which allowed us to collapse all simulated isotherms into a single isotherm. Results from the model are qualitatively compared to earlier observations about the influence of columnar structured gold surface roughness on the adsorption of 1,10-phenantroline in acid solution (<i>oph</i>) at constant potential (E > E<sub>pzc</sub>)
publishDate 2001
dc.date.none.fl_str_mv 2001
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/118554
url http://sedici.unlp.edu.ar/handle/10915/118554
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0013-4686
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0013-4686(01)00731-9
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
405–413
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 12.982451

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