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IrPd nanoalloys: simulations, from surface segregation to local electronic properties

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Abstract

Using semi-empirical modeling, namely tight-binding at different levels of accuracy, the chemical, crystallographic, and electronic structures of bimetallic IrPd nanoparticles are characterized. For the purpose, model cuboctahedral particles containing 561 atoms are considered. Atomistic simulations show that core–shell nanoparticles are highly stable, with a strong surface segregation of Pd, at least for one atomic shell thickness. Within self-consistent tight-binding calculations founded on the density functional theory, an accurate insight is given into the electronic structure of these materials which have a high potential as catalysts.

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Authors and Affiliations

  1. Institut de Physique et Chimie des Matériaux de Strasbourg CNRS-UDS UMR 7504, 23 rue du Loess, BP 43, 67034, Strasbourg Cedex 2, France

    T. H. Andriamiharintsoa & C. Goyhenex

  2. Institut pour la Maîtrise de l’Énergie, Faculté des sciences d’Antananarivo, BP 566 - 101, Antananarivo, Madagascar

    T. H. Andriamiharintsoa & A. Rakotomahevitra

  3. Institut de Recherches sur la Catalyse et l’Environnement de Lyon IRCELYON, UMR 5256 CNRS and Université Lyon 1, 2 Avenue Albert Einstein, 69626, Villeurbanne Cedex, France

    L. Piccolo

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  1. T. H. Andriamiharintsoa
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  2. A. Rakotomahevitra
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  3. L. Piccolo
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  4. C. Goyhenex
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Correspondence to C. Goyhenex.

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Andriamiharintsoa, T.H., Rakotomahevitra, A., Piccolo, L. et al. IrPd nanoalloys: simulations, from surface segregation to local electronic properties. J Nanopart Res 17, 217 (2015). https://doi.org/10.1007/s11051-015-3020-7

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  • DOI: https://doi.org/10.1007/s11051-015-3020-7

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