Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)

The free energy landscape of the structures and dissociation degree of the first water and heavy water adlayers on Ru(0001) surface is presented. Thermodynamically favored interconversion routes connecting different experimentally reported structures are suggested based on free energy calculations....

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Detalles Bibliográficos
Autores: Revilla-Loṕez, Guillem, Błonśki, Piotr, Loṕez, Nuria
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2015
País:España
Institución: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:2072/357538
Acceso en línea:http://hdl.handle.net/2072/357538
https://doi.org/10.1021/jp512328h
Access Level:acceso abierto
Palabra clave:54
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spelling Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)Revilla-Loṕez, GuillemBłonśki, PiotrLoṕez, Nuria54The free energy landscape of the structures and dissociation degree of the first water and heavy water adlayers on Ru(0001) surface is presented. Thermodynamically favored interconversion routes connecting different experimentally reported structures are suggested based on free energy calculations. On going from low to high water coverage, one-dimensional (1D) periodic chain-like structures with small, or zero, water dissociation degree like Chain-4a motifs are found to be very stable intermediates in the formation of dissociated and molecular ice-like bilayers, respectively. The isotopic effects on the dissociation degree of the ice-like bilayers are estimated: a preference for the half- dissociated form is found for H2O at temperatures below 275 K followed by energetic degeneration between all bilayers dissociated over that threshold. Instead, for heavy water this temperature is shifted to 225 K. Moreover, the configurational entropy due to the different arrangements of dissociated and molecular flat molecules further contributes to set the energies of all these structures within a small energy window that make experimental identification difficult.2015info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion5478 p.application/pdfhttp://hdl.handle.net/2072/357538https://doi.org/10.1021/jp512328hRECERCAT (Dipòsit de la Recerca de Catalunya)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/grantAgreement/EC/FP7/258406L'accés als continguts d'aquest document queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons:http://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:recercat.cat:2072/3575382026-05-29T05:05:01Z
dc.title.none.fl_str_mv Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
title Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
spellingShingle Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
Revilla-Loṕez, Guillem
54
title_short Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
title_full Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
title_fullStr Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
title_full_unstemmed Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
title_sort Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001)
dc.creator.none.fl_str_mv Revilla-Loṕez, Guillem
Błonśki, Piotr
Loṕez, Nuria
author Revilla-Loṕez, Guillem
author_facet Revilla-Loṕez, Guillem
Błonśki, Piotr
Loṕez, Nuria
author_role author
author2 Błonśki, Piotr
Loṕez, Nuria
author2_role author
author
dc.subject.none.fl_str_mv 54
topic 54
description The free energy landscape of the structures and dissociation degree of the first water and heavy water adlayers on Ru(0001) surface is presented. Thermodynamically favored interconversion routes connecting different experimentally reported structures are suggested based on free energy calculations. On going from low to high water coverage, one-dimensional (1D) periodic chain-like structures with small, or zero, water dissociation degree like Chain-4a motifs are found to be very stable intermediates in the formation of dissociated and molecular ice-like bilayers, respectively. The isotopic effects on the dissociation degree of the ice-like bilayers are estimated: a preference for the half- dissociated form is found for H2O at temperatures below 275 K followed by energetic degeneration between all bilayers dissociated over that threshold. Instead, for heavy water this temperature is shifted to 225 K. Moreover, the configurational entropy due to the different arrangements of dissociated and molecular flat molecules further contributes to set the energies of all these structures within a small energy window that make experimental identification difficult.
publishDate 2015
dc.date.none.fl_str_mv 2015
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 http://hdl.handle.net/2072/357538
https://doi.org/10.1021/jp512328h
url http://hdl.handle.net/2072/357538
https://doi.org/10.1021/jp512328h
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/grantAgreement/EC/FP7/258406
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 5478 p.
application/pdf
dc.source.none.fl_str_mv RECERCAT (Dipòsit de la Recerca de Catalunya)
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
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