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RDF description of Hydrogen insertion in Pd core/Pt shell cubo-octahedral nanoparticles - http://orbis.uaslp.mx/vivo/individual/scopus2824
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date: 2026-08-25T06:58:12
publisher: vivo
type: Document

Physical Review B - Condensed Matter and Materials Physics
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publication venue for: Hydrogen insertion in Pd core/Pt shell cubo-octahedral nanoparticles
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Article
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Hydrogen insertion in Pd core/Pt shell cubo-octahedral nanoparticles
artnum: 125427
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type: Generically Dependent Continuant
type: Document
type: Information Content Entity
crisid: 2825
type: Article
most specific type: Document
date time value: article date 2825
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related by: authorship_16647
related by: authorship_16648
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e iscopus: 2-s2.0-79961063566
estado: published
origen: scopus
related by: authorship_16645
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related by: authorship_16646
volume: 83
doi: 10.1103/PhysRevB.83.125427
abstract: We report a theoretical density functional theory study of the absorption and adsorption of hydrogen in Pd core/Pt shell cubo-octahedral nanoparticles of 55 and 147 atoms. We have explored all the possible sites available for hydrogen loading. The relative stability of H in the different sites is calculated and discussed in terms of the local geometrical and chemical environments. As a general trend, the most stable absorption sites are pyramidal interstices at the interface offering a volume for H around 2×2.60 3, with a moderate atomic rearrangement upon H insertion and in which the H atom maximizes the number of Pd neighbors. Our theoretical findings give support to the recent hydrogen pressure-composition isotherms and NMR measurements carried out in this type of bimetallic nanoparticle. © 2011 American Physical Society.
issue: 12
has publication venue: Physical Review B - Condensed Matter and Materials Physics

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