Comparative modelling of chemical ordering in palladium-iridium nanoalloys

Jack B A Davis; Roy L Johnston; Leonid Rubinovich; Micha Polak

doi:10.1063/1.4903188

Comparative modelling of chemical ordering in palladium-iridium nanoalloys

Jack B A Davis, Roy L Johnston, Leonid Rubinovich, Micha Polak

Chemistry

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Abstract

Chemical ordering in "magic-number" palladium-iridium nanoalloys has been studied by means of density functional theory (DFT) computations, and compared to those obtained by the Free Energy Concentration Expansion Method (FCEM) using derived coordination dependent bond energy variations (CBEV), and by the Birmingham Cluster Genetic Algorithm using the Gupta potential. Several compositions have been studied for 38- and 79-atom particles as well as the site preference for a single Ir dopant atom in the 201-atom truncated octahedron (TO). The 79- and 38-atom nanoalloy homotops predicted for the TO by the FCEM/CBEV are shown to be, respectively, the global minima and competitive low energy minima. Significant reordering of minima predicted by the Gupta potential is seen after reoptimisation at the DFT level.

Original language	English
Article number	224307
Journal	Journal of Chemical Physics
Volume	141
Issue number	22
Early online date	9 Dec 2014
DOIs	https://doi.org/10.1063/1.4903188
Publication status	Published - 14 Dec 2014

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10.1063/1.4903188

Davis_et_al_Comparative_Modelling_Journal_Chemical_Physics_2014
Copyright (2014) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in (J. Chem. Phys. 2014, 141, 224307) and may be found at (http://dx.doi.org/10.1063/1.4903188). Eligibility for repository checked May 2015
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TOUCAN: Towards an Understanding of Catalysis on Nanialloys
Johnston, R.
Engineering & Physical Science Research Council
1/09/12 → 31/05/18
Project: Research Councils

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AB - Chemical ordering in "magic-number" palladium-iridium nanoalloys has been studied by means of density functional theory (DFT) computations, and compared to those obtained by the Free Energy Concentration Expansion Method (FCEM) using derived coordination dependent bond energy variations (CBEV), and by the Birmingham Cluster Genetic Algorithm using the Gupta potential. Several compositions have been studied for 38- and 79-atom particles as well as the site preference for a single Ir dopant atom in the 201-atom truncated octahedron (TO). The 79- and 38-atom nanoalloy homotops predicted for the TO by the FCEM/CBEV are shown to be, respectively, the global minima and competitive low energy minima. Significant reordering of minima predicted by the Gupta potential is seen after reoptimisation at the DFT level.

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Comparative modelling of chemical ordering in palladium-iridium nanoalloys

Abstract

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TOUCAN: Towards an Understanding of Catalysis on Nanialloys

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