Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment

Absorbed hydrogen can dramatically increase hydrogenation activity of Pd nanoparticles and was predicted to do so also for Pt. This calls for investigations of the energetic stability of absorbed H in Pd and Pt using nanoparticle models as realistic as possible, i.e., (i) sufficiently large, (ii) su...

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Authors: Kozlov, Sergey, Aleksandrov, Hristiyan A., Neyman, Konstantin M.
Format: article
Status:Versión aceptada para publicación
Publication Date:2015
Country:España
Institution:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repository:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/66314
Online Access:https://hdl.handle.net/2445/66314
Access Level:Open access
Keyword:Nanopartícules
Catàlisi
Hidrogenació
Nanoparticles
Catalysis
Hydrogenation
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spelling Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environmentKozlov, SergeyAleksandrov, Hristiyan A.Neyman, Konstantin M.NanopartículesCatàlisiHidrogenacióNanoparticlesCatalysisHydrogenationAbsorbed hydrogen can dramatically increase hydrogenation activity of Pd nanoparticles and was predicted to do so also for Pt. This calls for investigations of the energetic stability of absorbed H in Pd and Pt using nanoparticle models as realistic as possible, i.e., (i) sufficiently large, (ii) supported, and (iii) precovered by hydrogen. Herein, hydrogen absorption is studied in MgO(100)-supported 1.6 nm large Pd and Pt nanoparticles with surfaces saturated by hydrogen. The effect of surface H on the stability of absorbed H is found to be significant and to exceed the effect of the support. H absorption is calculated to be endothermic in Pt, energy neutral in Pd(111) and bare Pd nanoparticles, and exothermic in H-covered Pd nanoparticles. Hence, we identify the abundance of surface H and the nanostructuring of Pd as prerequisites for facile absorption of hydrogen in Pd and for the concomitantly altered catalytic activity.American Chemical Society2015201620152015info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion7 p.application/pdfapplication/pdfhttps://hdl.handle.net/2445/66314Articles 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: http://dx.doi.org/10.1021/jp513022mJournal of Physical Chemistry C, 2015, vol. 119, p. 5180-5186http://dx.doi.org/10.1021/jp513022minfo:eu-repo/grantAgreement/EC/H2020/692146(c) American Chemical Society , 2015info:eu-repo/semantics/openAccessoai:recercat.cat:2445/663142026-05-29T05:05:01Z
dc.title.none.fl_str_mv Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment
title Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment
spellingShingle Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment
Kozlov, Sergey
Nanopartícules
Catàlisi
Hidrogenació
Nanoparticles
Catalysis
Hydrogenation
title_short Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment
title_full Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment
title_fullStr Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment
title_full_unstemmed Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment
title_sort Energetic stability of absorbed H in Pd and Pt nanoparticles in a more realistic environment
dc.creator.none.fl_str_mv Kozlov, Sergey
Aleksandrov, Hristiyan A.
Neyman, Konstantin M.
author Kozlov, Sergey
author_facet Kozlov, Sergey
Aleksandrov, Hristiyan A.
Neyman, Konstantin M.
author_role author
author2 Aleksandrov, Hristiyan A.
Neyman, Konstantin M.
author2_role author
author
dc.subject.none.fl_str_mv Nanopartícules
Catàlisi
Hidrogenació
Nanoparticles
Catalysis
Hydrogenation
topic Nanopartícules
Catàlisi
Hidrogenació
Nanoparticles
Catalysis
Hydrogenation
description Absorbed hydrogen can dramatically increase hydrogenation activity of Pd nanoparticles and was predicted to do so also for Pt. This calls for investigations of the energetic stability of absorbed H in Pd and Pt using nanoparticle models as realistic as possible, i.e., (i) sufficiently large, (ii) supported, and (iii) precovered by hydrogen. Herein, hydrogen absorption is studied in MgO(100)-supported 1.6 nm large Pd and Pt nanoparticles with surfaces saturated by hydrogen. The effect of surface H on the stability of absorbed H is found to be significant and to exceed the effect of the support. H absorption is calculated to be endothermic in Pt, energy neutral in Pd(111) and bare Pd nanoparticles, and exothermic in H-covered Pd nanoparticles. Hence, we identify the abundance of surface H and the nanostructuring of Pd as prerequisites for facile absorption of hydrogen in Pd and for the concomitantly altered catalytic activity.
publishDate 2015
dc.date.none.fl_str_mv 2015
2015
2015
2016
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/2445/66314
url https://hdl.handle.net/2445/66314
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: http://dx.doi.org/10.1021/jp513022m
Journal of Physical Chemistry C, 2015, vol. 119, p. 5180-5186
http://dx.doi.org/10.1021/jp513022m
info:eu-repo/grantAgreement/EC/H2020/692146
dc.rights.none.fl_str_mv (c) American Chemical Society , 2015
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society , 2015
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 7 p.
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical 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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score 15.81155

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