Prospective role of multicenter bonding for efficient and selective hydrogen transport

Multicenter bonding is shown to be able to dramatically reduce atomic transport barriers in solids. Theoretical analysis of H atoms in a nanoporous polymorph of ZnO (SOD-ZnO) shows intercage hopping to be aided by four-center bonds which: (i) radically reduce the sterically hindered H-transport barr...

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Detalles Bibliográficos
Autores: Stradi, Daniele, Illas i Riera, Francesc, Bromley, Stefan Thomas
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2010
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:2445/137997
Acceso en línea:https://hdl.handle.net/2445/137997
Access Level:acceso abierto
Palabra clave:Termodinàmica
Hidrogen
Thermodynamics
Hydrogen
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spelling Prospective role of multicenter bonding for efficient and selective hydrogen transportStradi, DanieleIllas i Riera, FrancescBromley, Stefan ThomasTermodinàmicaHidrogenThermodynamicsHydrogenMulticenter bonding is shown to be able to dramatically reduce atomic transport barriers in solids. Theoretical analysis of H atoms in a nanoporous polymorph of ZnO (SOD-ZnO) shows intercage hopping to be aided by four-center bonds which: (i) radically reduce the sterically hindered H-transport barrier to be close to that found in Pd membranes, and (ii) induce p doping. SOD-ZnO is also shown to be thermodynamically favored under triaxial tension and selective for encapsulating weakly perturbed H atoms. Such materials have potential use in atomic transport, control, and purification.American Physical Society2019201920102019info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion4 p.application/pdfhttps://hdl.handle.net/2445/137997Articles 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)InglésReproducció del document publicat a: https://doi.org/10.1103/PhysRevLett.105.045901Physical Review Letters, 2010, vol. 105, num. 4, p. 045901https://doi.org/10.1103/PhysRevLett.105.045901(c) American Physical Society, 2010info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1379972026-05-29T05:05:01Z
dc.title.none.fl_str_mv Prospective role of multicenter bonding for efficient and selective hydrogen transport
title Prospective role of multicenter bonding for efficient and selective hydrogen transport
spellingShingle Prospective role of multicenter bonding for efficient and selective hydrogen transport
Stradi, Daniele
Termodinàmica
Hidrogen
Thermodynamics
Hydrogen
title_short Prospective role of multicenter bonding for efficient and selective hydrogen transport
title_full Prospective role of multicenter bonding for efficient and selective hydrogen transport
title_fullStr Prospective role of multicenter bonding for efficient and selective hydrogen transport
title_full_unstemmed Prospective role of multicenter bonding for efficient and selective hydrogen transport
title_sort Prospective role of multicenter bonding for efficient and selective hydrogen transport
dc.creator.none.fl_str_mv Stradi, Daniele
Illas i Riera, Francesc
Bromley, Stefan Thomas
author Stradi, Daniele
author_facet Stradi, Daniele
Illas i Riera, Francesc
Bromley, Stefan Thomas
author_role author
author2 Illas i Riera, Francesc
Bromley, Stefan Thomas
author2_role author
author
dc.subject.none.fl_str_mv Termodinàmica
Hidrogen
Thermodynamics
Hydrogen
topic Termodinàmica
Hidrogen
Thermodynamics
Hydrogen
description Multicenter bonding is shown to be able to dramatically reduce atomic transport barriers in solids. Theoretical analysis of H atoms in a nanoporous polymorph of ZnO (SOD-ZnO) shows intercage hopping to be aided by four-center bonds which: (i) radically reduce the sterically hindered H-transport barrier to be close to that found in Pd membranes, and (ii) induce p doping. SOD-ZnO is also shown to be thermodynamically favored under triaxial tension and selective for encapsulating weakly perturbed H atoms. Such materials have potential use in atomic transport, control, and purification.
publishDate 2010
dc.date.none.fl_str_mv 2010
2019
2019
2019
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/2445/137997
url https://hdl.handle.net/2445/137997
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/10.1103/PhysRevLett.105.045901
Physical Review Letters, 2010, vol. 105, num. 4, p. 045901
https://doi.org/10.1103/PhysRevLett.105.045901
dc.rights.none.fl_str_mv (c) American Physical Society, 2010
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Physical Society, 2010
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 4 p.
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
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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