Modelling Free and Oxide-supported Nanoalloy Catalysts: Comparison of Bulk-immiscible Pd-Ir and Au-Rh Systems and Influence of a TiO2 Support

Research output: Contribution to journalArticle

Standard

Modelling Free and Oxide-supported Nanoalloy Catalysts: Comparison of Bulk-immiscible Pd-Ir and Au-Rh Systems and Influence of a TiO2 Support. / Demiroglu, Ilker; Fan, Tian'e; Li, Ziyou; Yuan, Jun; Liu, Tun-dong; Piccolo, Laurent; Johnston, Roy L.

In: Faraday Discussions, Vol. 208, 08.2018, p. 53-66.

Research output: Contribution to journalArticle

Harvard

APA

Vancouver

Author

Bibtex

@article{ebcd0ff1095244049a0ddb43d2b9759c,
title = "Modelling Free and Oxide-supported Nanoalloy Catalysts: Comparison of Bulk-immiscible Pd-Ir and Au-Rh Systems and Influence of a TiO2 Support",
abstract = "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.",
author = "Ilker Demiroglu and Tian'e Fan and Ziyou Li and Jun Yuan and Tun-dong Liu and Laurent Piccolo and Johnston, {Roy L}",
year = "2018",
month = aug,
doi = "10.1039/C7FD00213K",
language = "English",
volume = "208",
pages = "53--66",
journal = "Faraday Discussions",
issn = "1359-6640",
publisher = "Royal Society of Chemistry",

}

RIS

TY - JOUR

T1 - Modelling Free and Oxide-supported Nanoalloy Catalysts: Comparison of Bulk-immiscible Pd-Ir and Au-Rh Systems and Influence of a TiO2 Support

AU - Demiroglu, Ilker

AU - Fan, Tian'e

AU - Li, Ziyou

AU - Yuan, Jun

AU - Liu, Tun-dong

AU - Piccolo, Laurent

AU - Johnston, Roy L

PY - 2018/8

Y1 - 2018/8

N2 - 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.

AB - 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.

U2 - 10.1039/C7FD00213K

DO - 10.1039/C7FD00213K

M3 - Article

VL - 208

SP - 53

EP - 66

JO - Faraday Discussions

JF - Faraday Discussions

SN - 1359-6640

ER -