Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media

he performance of single-atom catalysts (SACs) containing Sc, Ti, V, Mn, Fe, Ni, Cu, and Pt on N-doped carbon (NC) as possible cathodes in advanced chlor-alkali electrolysis has been investigated by means of density functional theory (DFT) with the aim of finding candidates to improve the sluggish k...

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Autores: Shaldehi, Tahereh Jangjooye, Meng, Ling, Rowshanzamir, Soosan, Parnian, Mohammad Javad, Exner, Kai, Viñes Solana, Francesc, Illas i Riera, Francesc
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2024
País:España
Recursos:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/222882
Acesso em linha:https://hdl.handle.net/2445/222882
Access Level:acceso abierto
Palavra-chave:Metalls
Teoria del funcional de densitat
Reacció d'oxidació-reducció
Oxigen
Metals
Density functionals
Oxidation-reduction reaction
Oxygen
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spelling Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline mediaShaldehi, Tahereh JangjooyeMeng, LingRowshanzamir, SoosanParnian, Mohammad JavadExner, KaiViñes Solana, FrancescIllas i Riera, FrancescMetallsTeoria del funcional de densitatReacció d'oxidació-reduccióOxigenMetalsDensity functionalsOxidation-reduction reactionOxygenhe performance of single-atom catalysts (SACs) containing Sc, Ti, V, Mn, Fe, Ni, Cu, and Pt on N-doped carbon (NC) as possible cathodes in advanced chlor-alkali electrolysis has been investigated by means of density functional theory (DFT) with the aim of finding candidates to improve the sluggish kinetics of the oxygen reduction reaction (ORR). A plausible mechanism is proposed for the ORR that allows making use of the computational hydrogen electrode (CHE) approach in this environment, and suitable models have been used to estimate the free-energy changes corresponding to the elementary reaction steps. The performance of the different catalysts has been analyzed in terms of the electrochemical-step symmetry index (ESSI) and Gmax descriptors. From these descriptors, the Cu-containing SAC is predicted to exhibit the highest catalytic activity which is consistent with a theoretical overpotential of 0.71 V, indicating that this type of catalysts in oxygen depolarized cathodes (ODCs) may overcome the limitations of the high cost and low abundance of Pt and other precious metals.Elsevier B.V.2024info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/222882Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció del document publicat a: https://doi.org/10.1016/j.cattod.2024.114560Catalysis Today, 2024, vol. 431https://doi.org/10.1016/j.cattod.2024.114560cc-by-nc-nd (c) Shaldehi, Tahereh Jangjooye, et al., 2024http://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/2228822026-05-27T06:46:51Z
dc.title.none.fl_str_mv Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
title Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
spellingShingle Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
Shaldehi, Tahereh Jangjooye
Metalls
Teoria del funcional de densitat
Reacció d'oxidació-reducció
Oxigen
Metals
Density functionals
Oxidation-reduction reaction
Oxygen
title_short Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
title_full Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
title_fullStr Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
title_full_unstemmed Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
title_sort Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
dc.creator.none.fl_str_mv Shaldehi, Tahereh Jangjooye
Meng, Ling
Rowshanzamir, Soosan
Parnian, Mohammad Javad
Exner, Kai
Viñes Solana, Francesc
Illas i Riera, Francesc
author Shaldehi, Tahereh Jangjooye
author_facet Shaldehi, Tahereh Jangjooye
Meng, Ling
Rowshanzamir, Soosan
Parnian, Mohammad Javad
Exner, Kai
Viñes Solana, Francesc
Illas i Riera, Francesc
author_role author
author2 Meng, Ling
Rowshanzamir, Soosan
Parnian, Mohammad Javad
Exner, Kai
Viñes Solana, Francesc
Illas i Riera, Francesc
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Metalls
Teoria del funcional de densitat
Reacció d'oxidació-reducció
Oxigen
Metals
Density functionals
Oxidation-reduction reaction
Oxygen
topic Metalls
Teoria del funcional de densitat
Reacció d'oxidació-reducció
Oxigen
Metals
Density functionals
Oxidation-reduction reaction
Oxygen
description he performance of single-atom catalysts (SACs) containing Sc, Ti, V, Mn, Fe, Ni, Cu, and Pt on N-doped carbon (NC) as possible cathodes in advanced chlor-alkali electrolysis has been investigated by means of density functional theory (DFT) with the aim of finding candidates to improve the sluggish kinetics of the oxygen reduction reaction (ORR). A plausible mechanism is proposed for the ORR that allows making use of the computational hydrogen electrode (CHE) approach in this environment, and suitable models have been used to estimate the free-energy changes corresponding to the elementary reaction steps. The performance of the different catalysts has been analyzed in terms of the electrochemical-step symmetry index (ESSI) and Gmax descriptors. From these descriptors, the Cu-containing SAC is predicted to exhibit the highest catalytic activity which is consistent with a theoretical overpotential of 0.71 V, indicating that this type of catalysts in oxygen depolarized cathodes (ODCs) may overcome the limitations of the high cost and low abundance of Pt and other precious metals.
publishDate 2024
dc.date.none.fl_str_mv 2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/222882
url https://hdl.handle.net/2445/222882
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1016/j.cattod.2024.114560
Catalysis Today, 2024, vol. 431
https://doi.org/10.1016/j.cattod.2024.114560
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Shaldehi, Tahereh Jangjooye, et al., 2024
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Shaldehi, Tahereh Jangjooye, et al., 2024
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.812429

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