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Demiroglu, Ilker

Fan, Tian-E

Johnston, Roy L.

Li, Z. Y.

Liu, Tun-Dong

Piccolo, Laurent

Yuan, Jun

Faraday Discussions

White Rose Research Online

Modelling Free and Oxide-supported Nanoalloy Catalysts:Comparison of Bulk-immiscible Pd-Ir and Au-Rh system and influence of a TiO2 support

Demiroglu, I.

Fan, T.

Li, Z.

Yuan, J.

Liu, T.

Piccolo, L.

Johnston, R.

HAL Descartes

Modelling free and oxide-supported nanoalloy catalysts: comparison of bulk-immiscible Pd-Ir and Au-Rh systems and influence of a TiO2 support

DFT calculations on free and TiO2-supported Pd–Ir and Au–Rh nanoalloys reveal that Janus and core–shell configurations compete on oxide supports.</p

Ilker Demiroglu

Tian-E. Fan

Z. Y. Li

Jun Yuan

Tun-Dong Liu

Laurent Piccolo

Roy L. Johnston

Crossref

Modelling free and oxide-supported nanoalloy catalysts: comparison of bulk-immiscible Pd–Ir and Au–Rh systems and influence of a TiO<sub>2</sub> support

The relative stabilities of different chemical arrangements of Pd-Ir and Au-Rh nanoalloys (and their pure metal equivalents) are studied, for a range of compositions, for fcc truncated octahedral 38- and 79-atom nanoparticles (NPs). For the 38-atom NPs, comparisons are made of pure and alloy NPs supported on a TiO2(110) slab. The relative energies of different chemical arrangements are found to be similar for Pd-Ir and Au-Rh nanoalloys, and depend on the cohesive and surface energies of the component metals. For supported nanolloys on TiO2, the interaction with the surface is greater for Ir (Rh) than Pd (Au): most of the pure NPs and nanoalloys preferentially bind to the TiO2 surface in an edge-on configuration. When Au-Rh nanoalloys are bound to the surface through Au, the surface binding strength is lower than for the pure Au NP, while the Pd-surface interaction is found to be greater for Pd-Ir nanoalloys than for the pure Pd NP. However, alloying leads to very little difference in Ir-surface and Rh-surface binding strength. Comparing the relative stabilities of the TiO2-supported NPs, the results for Pd-Ir and Au-Rh nanoalloys are the same: supported Janus NPs, whose Ir (Rh) atoms bind to the TiO2 surface, bind most strongly to the surface, becoming closer in energy to the core-shell configurations (Ir@Pd and Rh@Au) which are favoured for the free particles

Fan, Tian'e

Li, Ziyou

Liu, Tun-dong

Johnston, Roy L

University of Birmingham Research Portal

Modelling Free and Oxide-supported Nanoalloy Catalysts: Comparison of Bulk-immiscible Pd-Ir and Au-Rh Systems and Influence of a TiO<sub>2</sub> Support

English

Hal-Diderot

https://eprints.whiterose.ac.uk/126720/1/Demiroglu2018_C7FD00213K.pdf

Modelling Free and Oxide-supported Nanoalloy Catalysts : Comparison of Bulk-immiscible Pd-Ir and Au-Rh system and influence of a TiO2 support

Modelling Free and Oxide-supported Nanoalloy Catalysts : Comparison of Bulk-immiscible Pd-Ir and Au-Rh system and influence of a TiO2 support

Abstract

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White Rose Research Online

HAL Descartes

Crossref

University of Birmingham Research Portal

University of Birmingham Research Portal

Hal-Diderot