Spin effects in oxygen electrocatalysis: a discussion

Autores
Nazmutdinov, Renat R.; Santos, Elizabeth del Carmen; Schmickler, Wolfgang
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The reduction of molecular oxygen in triplet and singlet spin states at metal electrodes is analyzed in the framework of quantum mechanical theory of charge transfer. Both outer- and inner-sphere mechanism is considered. Singlet oxygen is argued to be considerably more active in electron transfer processes. It is demonstrated that spin polarization may play a catalytic role, parallel with the effect of overlap of reactant orbitals with the d-band of a metal electrode. Our model is based on two main assumptions: (i) some metal surfaces favor the existence of singlet molecular oxygen in adsorbed state; and (ii) short-living singlet O2 molecules may appear as intermediates at some reduction steps. These two reasons are expected to increase the local concentration of active singlet molecular oxygen in reaction layer.
Fil: Nazmutdinov, Renat 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: Schmickler, Wolfgang. Universitat Ulm; Alemania
Materia
Electron Transfer
Quantum Mechanical Theory
Electrocatalysis Oxygen Reduction
Spin Effects Singlet Molecular Oxygen
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:11336/25372
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/25372
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Spin effects in oxygen electrocatalysis: a discussionNazmutdinov, Renat R.Santos, Elizabeth del CarmenSchmickler, WolfgangElectron TransferQuantum Mechanical TheoryElectrocatalysis Oxygen ReductionSpin Effects Singlet Molecular Oxygenhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The reduction of molecular oxygen in triplet and singlet spin states at metal electrodes is analyzed in the framework of quantum mechanical theory of charge transfer. Both outer- and inner-sphere mechanism is considered. Singlet oxygen is argued to be considerably more active in electron transfer processes. It is demonstrated that spin polarization may play a catalytic role, parallel with the effect of overlap of reactant orbitals with the d-band of a metal electrode. Our model is based on two main assumptions: (i) some metal surfaces favor the existence of singlet molecular oxygen in adsorbed state; and (ii) short-living singlet O2 molecules may appear as intermediates at some reduction steps. These two reasons are expected to increase the local concentration of active singlet molecular oxygen in reaction layer.Fil: Nazmutdinov, Renat 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: Schmickler, Wolfgang. Universitat Ulm; AlemaniaElsevier Science2013-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25372Nazmutdinov, Renat R.; Santos, Elizabeth del Carmen; Schmickler, Wolfgang; Spin effects in oxygen electrocatalysis: a discussion; Elsevier Science; Electrochemistry Communications; 33; 4-2013; 14-171388-2481CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.elecom.2013.04.001info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1388248113001331info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:05:51Zoai:ri.conicet.gov.ar:11336/25372instacron: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:34982025-09-03 10:05:51.921CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Spin effects in oxygen electrocatalysis: a discussion
title Spin effects in oxygen electrocatalysis: a discussion
spellingShingle Spin effects in oxygen electrocatalysis: a discussion
Nazmutdinov, Renat R.
Electron Transfer
Quantum Mechanical Theory
Electrocatalysis Oxygen Reduction
Spin Effects Singlet Molecular Oxygen
title_short Spin effects in oxygen electrocatalysis: a discussion
title_full Spin effects in oxygen electrocatalysis: a discussion
title_fullStr Spin effects in oxygen electrocatalysis: a discussion
title_full_unstemmed Spin effects in oxygen electrocatalysis: a discussion
title_sort Spin effects in oxygen electrocatalysis: a discussion
dc.creator.none.fl_str_mv Nazmutdinov, Renat R.
Santos, Elizabeth del Carmen
Schmickler, Wolfgang
author Nazmutdinov, Renat R.
author_facet Nazmutdinov, Renat R.
Santos, Elizabeth del Carmen
Schmickler, Wolfgang
author_role author
author2 Santos, Elizabeth del Carmen
Schmickler, Wolfgang
author2_role author
author
dc.subject.none.fl_str_mv Electron Transfer
Quantum Mechanical Theory
Electrocatalysis Oxygen Reduction
Spin Effects Singlet Molecular Oxygen
topic Electron Transfer
Quantum Mechanical Theory
Electrocatalysis Oxygen Reduction
Spin Effects Singlet Molecular Oxygen
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The reduction of molecular oxygen in triplet and singlet spin states at metal electrodes is analyzed in the framework of quantum mechanical theory of charge transfer. Both outer- and inner-sphere mechanism is considered. Singlet oxygen is argued to be considerably more active in electron transfer processes. It is demonstrated that spin polarization may play a catalytic role, parallel with the effect of overlap of reactant orbitals with the d-band of a metal electrode. Our model is based on two main assumptions: (i) some metal surfaces favor the existence of singlet molecular oxygen in adsorbed state; and (ii) short-living singlet O2 molecules may appear as intermediates at some reduction steps. These two reasons are expected to increase the local concentration of active singlet molecular oxygen in reaction layer.
Fil: Nazmutdinov, Renat 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: Schmickler, Wolfgang. Universitat Ulm; Alemania
description The reduction of molecular oxygen in triplet and singlet spin states at metal electrodes is analyzed in the framework of quantum mechanical theory of charge transfer. Both outer- and inner-sphere mechanism is considered. Singlet oxygen is argued to be considerably more active in electron transfer processes. It is demonstrated that spin polarization may play a catalytic role, parallel with the effect of overlap of reactant orbitals with the d-band of a metal electrode. Our model is based on two main assumptions: (i) some metal surfaces favor the existence of singlet molecular oxygen in adsorbed state; and (ii) short-living singlet O2 molecules may appear as intermediates at some reduction steps. These two reasons are expected to increase the local concentration of active singlet molecular oxygen in reaction layer.
publishDate 2013
dc.date.none.fl_str_mv 2013-04
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/11336/25372
Nazmutdinov, Renat R.; Santos, Elizabeth del Carmen; Schmickler, Wolfgang; Spin effects in oxygen electrocatalysis: a discussion; Elsevier Science; Electrochemistry Communications; 33; 4-2013; 14-17
1388-2481
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25372
identifier_str_mv Nazmutdinov, Renat R.; Santos, Elizabeth del Carmen; Schmickler, Wolfgang; Spin effects in oxygen electrocatalysis: a discussion; Elsevier Science; Electrochemistry Communications; 33; 4-2013; 14-17
1388-2481
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.elecom.2013.04.001
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1388248113001331
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 Science
publisher.none.fl_str_mv Elsevier Science
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
_version_ 1842269931895259136
score 13.13397

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