Solvated protons in density functional theory - A few examples

Autores
Quaino, Paola Monica; Luque, Noelia Beatriz; Soldano, Germán; Nazmutdinov, R.; Santos, Elizabeth del Carmen; Roman, T.; Lundin, E.; Groß, A.; Schmickler, Wolfgang
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have investigated several ways of introducing a solvated proton into a DFT calculation in order to mimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and an Eigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positive charge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeed plus one. However, the distribution of the compensating charge on the cluster is quite different from that on a plane metal surface.
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Luque, Noelia Beatriz. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Soldano, Germán. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Nazmutdinov, R.. Kazan National Research Technological University; Rusia
Fil: Santos, Elizabeth del Carmen. Universitat Ulm; Alemania. 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
Fil: Roman, T.. Universitat Ulm; Alemania
Fil: Lundin, E.. Chalmers University Of Technology; Suecia
Fil: Groß, A.. Universitat Ulm; Alemania
Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania
Materia
Dft
Proton
Water Bilayer
Zundel Ion
Eigen Ion
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/25514
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/25514
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Solvated protons in density functional theory - A few examplesQuaino, Paola MonicaLuque, Noelia BeatrizSoldano, GermánNazmutdinov, R.Santos, Elizabeth del CarmenRoman, T.Lundin, E.Groß, A.Schmickler, WolfgangDftProtonWater BilayerZundel IonEigen Ionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have investigated several ways of introducing a solvated proton into a DFT calculation in order to mimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and an Eigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positive charge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeed plus one. However, the distribution of the compensating charge on the cluster is quite different from that on a plane metal surface.Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Luque, Noelia Beatriz. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Soldano, Germán. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Nazmutdinov, R.. Kazan National Research Technological University; RusiaFil: Santos, Elizabeth del Carmen. Universitat Ulm; Alemania. 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; ArgentinaFil: Roman, T.. Universitat Ulm; AlemaniaFil: Lundin, E.. Chalmers University Of Technology; SueciaFil: Groß, A.. Universitat Ulm; AlemaniaFil: Schmickler, Wolfgang. Universitat Ulm; AlemaniaElsevier2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25514Quaino, Paola Monica; Luque, Noelia Beatriz; Soldano, Germán; Nazmutdinov, R.; Santos, Elizabeth del Carmen; et al.; Solvated protons in density functional theory - A few examples; Elsevier; Electrochimica Acta; 105; 5-2013; 248-2530013-4686CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.electacta.2013.04.084info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S001346861300741Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-03T08:54:12Zoai:ri.conicet.gov.ar:11336/25514instacron: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:34982025-12-03 08:54:12.951CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Solvated protons in density functional theory - A few examples
title Solvated protons in density functional theory - A few examples
spellingShingle Solvated protons in density functional theory - A few examples
Quaino, Paola Monica
Dft
Proton
Water Bilayer
Zundel Ion
Eigen Ion
title_short Solvated protons in density functional theory - A few examples
title_full Solvated protons in density functional theory - A few examples
title_fullStr Solvated protons in density functional theory - A few examples
title_full_unstemmed Solvated protons in density functional theory - A few examples
title_sort Solvated protons in density functional theory - A few examples
dc.creator.none.fl_str_mv Quaino, Paola Monica
Luque, Noelia Beatriz
Soldano, Germán
Nazmutdinov, R.
Santos, Elizabeth del Carmen
Roman, T.
Lundin, E.
Groß, A.
Schmickler, Wolfgang
author Quaino, Paola Monica
author_facet Quaino, Paola Monica
Luque, Noelia Beatriz
Soldano, Germán
Nazmutdinov, R.
Santos, Elizabeth del Carmen
Roman, T.
Lundin, E.
Groß, A.
Schmickler, Wolfgang
author_role author
author2 Luque, Noelia Beatriz
Soldano, Germán
Nazmutdinov, R.
Santos, Elizabeth del Carmen
Roman, T.
Lundin, E.
Groß, A.
Schmickler, Wolfgang
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Dft
Proton
Water Bilayer
Zundel Ion
Eigen Ion
topic Dft
Proton
Water Bilayer
Zundel Ion
Eigen Ion
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have investigated several ways of introducing a solvated proton into a DFT calculation in order to mimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and an Eigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positive charge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeed plus one. However, the distribution of the compensating charge on the cluster is quite different from that on a plane metal surface.
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Luque, Noelia Beatriz. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Soldano, Germán. Universitat Ulm; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Nazmutdinov, R.. Kazan National Research Technological University; Rusia
Fil: Santos, Elizabeth del Carmen. Universitat Ulm; Alemania. 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
Fil: Roman, T.. Universitat Ulm; Alemania
Fil: Lundin, E.. Chalmers University Of Technology; Suecia
Fil: Groß, A.. Universitat Ulm; Alemania
Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania
description We have investigated several ways of introducing a solvated proton into a DFT calculation in order to mimic an electrochemical interface: an extra hydrogen introduced into a metal bilayer, a Zundel and an Eigen ion. In all these cases the charge on the supposed proton is substantially less than a unit positive charge. In contrast, when the electrode is represented as a cluster, the charge on Zundel ion is indeed plus one. However, the distribution of the compensating charge on the cluster is quite different from that on a plane metal surface.
publishDate 2013
dc.date.none.fl_str_mv 2013-05
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/11336/25514
Quaino, Paola Monica; Luque, Noelia Beatriz; Soldano, Germán; Nazmutdinov, R.; Santos, Elizabeth del Carmen; et al.; Solvated protons in density functional theory - A few examples; Elsevier; Electrochimica Acta; 105; 5-2013; 248-253
0013-4686
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25514
identifier_str_mv Quaino, Paola Monica; Luque, Noelia Beatriz; Soldano, Germán; Nazmutdinov, R.; Santos, Elizabeth del Carmen; et al.; Solvated protons in density functional theory - A few examples; Elsevier; Electrochimica Acta; 105; 5-2013; 248-253
0013-4686
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.electacta.2013.04.084
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S001346861300741X
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
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score 13.214268

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