Cohesion and coordination effects on transition metal surface energies

Here we explore the accuracy of Stefan equation and broken-bond model semiempirical approaches to obtain surface energies on transition metals. Cohesive factors are accounted either via the vaporization enthalpies, as proposed in Stefan equation, or via cohesive energies, as employed in the broken-b...

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Autores: Ruvireta Jurado, Judit, Vega Dominguez, Lorena, Viñes Solana, Francesc
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2017
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/166205
Acesso em linha:https://hdl.handle.net/2445/166205
Access Level:acceso abierto
Palavra-chave:Metalls de transició
Catàlisi heterogènia
Transition metals
Heterogeneus catalysis
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spelling Cohesion and coordination effects on transition metal surface energiesRuvireta Jurado, JuditVega Dominguez, LorenaViñes Solana, FrancescMetalls de transicióCatàlisi heterogèniaTransition metalsHeterogeneus catalysisHere we explore the accuracy of Stefan equation and broken-bond model semiempirical approaches to obtain surface energies on transition metals. Cohesive factors are accounted either via the vaporization enthalpies, as proposed in Stefan equation, or via cohesive energies, as employed in the broken-bond model. Coordination effects are considered including the saturation degree, as suggested in Stefan equation, employing Coordination Numbers (CN), or as the ratio of broken bonds, according to bond-cutting model, considering as well the square root dependency of the bond strength on the CN. Further, generalized coordination numbers (CN) ̅ are contemplated as well, exploring a total number of 12 semiempirical formulations on the three most densely packed surfaces of 3d, 4d, and 5d Transition Metals (TMs) displaying face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. Estimates are compared to available experimental surface energies obtained extrapolated to zero temperature. Results reveal that Stefan formula cohesive and coordination dependencies are only qualitative suited, but unadvised for quantitative discussion, as surface energies are highly overestimated, favoring in addition the stability of under-coordinated surfaces. Broken-bond cohesion and coordination dependencies are a suited basis for quantitative comparison, where square-root dependencies on CN to account for bond weakening are sensibly worse. An analysis using Wulff shaped averaged surface energies suggests the employment of broken-bond model using CN to gain surface energies for TMs, likely applicable to other metals.Elsevier B.V.2020202020172020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion5 p.application/pdfapplication/pdfhttps://hdl.handle.net/2445/166205Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1016/j.susc.2017.05.013Surface Science, 2017, vol. 664, p. 45-49https://doi.org/10.1016/j.susc.2017.05.013cc-by-nc-nd (c) Elsevier B.V., 2017http://creativecommons.org/licenses/by-nc-nd/3.0/esinfo:eu-repo/semantics/openAccessoai:recercat.cat:2445/1662052026-05-29T05:05:01Z
dc.title.none.fl_str_mv Cohesion and coordination effects on transition metal surface energies
title Cohesion and coordination effects on transition metal surface energies
spellingShingle Cohesion and coordination effects on transition metal surface energies
Ruvireta Jurado, Judit
Metalls de transició
Catàlisi heterogènia
Transition metals
Heterogeneus catalysis
title_short Cohesion and coordination effects on transition metal surface energies
title_full Cohesion and coordination effects on transition metal surface energies
title_fullStr Cohesion and coordination effects on transition metal surface energies
title_full_unstemmed Cohesion and coordination effects on transition metal surface energies
title_sort Cohesion and coordination effects on transition metal surface energies
dc.creator.none.fl_str_mv Ruvireta Jurado, Judit
Vega Dominguez, Lorena
Viñes Solana, Francesc
author Ruvireta Jurado, Judit
author_facet Ruvireta Jurado, Judit
Vega Dominguez, Lorena
Viñes Solana, Francesc
author_role author
author2 Vega Dominguez, Lorena
Viñes Solana, Francesc
author2_role author
author
dc.subject.none.fl_str_mv Metalls de transició
Catàlisi heterogènia
Transition metals
Heterogeneus catalysis
topic Metalls de transició
Catàlisi heterogènia
Transition metals
Heterogeneus catalysis
description Here we explore the accuracy of Stefan equation and broken-bond model semiempirical approaches to obtain surface energies on transition metals. Cohesive factors are accounted either via the vaporization enthalpies, as proposed in Stefan equation, or via cohesive energies, as employed in the broken-bond model. Coordination effects are considered including the saturation degree, as suggested in Stefan equation, employing Coordination Numbers (CN), or as the ratio of broken bonds, according to bond-cutting model, considering as well the square root dependency of the bond strength on the CN. Further, generalized coordination numbers (CN) ̅ are contemplated as well, exploring a total number of 12 semiempirical formulations on the three most densely packed surfaces of 3d, 4d, and 5d Transition Metals (TMs) displaying face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. Estimates are compared to available experimental surface energies obtained extrapolated to zero temperature. Results reveal that Stefan formula cohesive and coordination dependencies are only qualitative suited, but unadvised for quantitative discussion, as surface energies are highly overestimated, favoring in addition the stability of under-coordinated surfaces. Broken-bond cohesion and coordination dependencies are a suited basis for quantitative comparison, where square-root dependencies on CN to account for bond weakening are sensibly worse. An analysis using Wulff shaped averaged surface energies suggests the employment of broken-bond model using CN to gain surface energies for TMs, likely applicable to other metals.
publishDate 2017
dc.date.none.fl_str_mv 2017
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/166205
url https://hdl.handle.net/2445/166205
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1016/j.susc.2017.05.013
Surface Science, 2017, vol. 664, p. 45-49
https://doi.org/10.1016/j.susc.2017.05.013
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Elsevier B.V., 2017
http://creativecommons.org/licenses/by-nc-nd/3.0/es
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Elsevier B.V., 2017
http://creativecommons.org/licenses/by-nc-nd/3.0/es
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 5 p.
application/pdf
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:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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