A DFT study of molecular adsorption on Au–Rh nanoalloys

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A DFT study of molecular adsorption on Au–Rh nanoalloys. / Demiroglu, Ilker; Li, Ziyou; Piccolo, Laurent; Johnston, Roy L.

In: Catalysis Science and Technology, Vol. 6, No. 18, 21.09.2016, p. 6916-6931.

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@article{07e2d1b6178f4b9bba55bea180e3e7e2,
title = "A DFT study of molecular adsorption on Au–Rh nanoalloys",
abstract = "Density functional theory calculations are performed to investigate both mixing and adsorption properties of 38-atom and 79-atom Au–Rh nanoalloys at the nanoscale. The RhcoreAushell and RhballAucup isomers are found to be energetically favourable with respect to other isomers. The adsorption strengths of reactive species such as H2, O2 and CO are found to be greater on the Rh part than on the Au part of the nanoalloys and therefore a core–shell inversion is found to be feasible under a molecular environment. It is also found that underlying Rh atoms decrease the adsorption strength on the Au part whereas underlying Au atoms increase it on the Rh part of the nanoalloys. The strain, alloying and relaxation effects on adsorption strength are characterized using a sequential approach and their competing nature is demonstrated for the Au–Rh bimetallic system.",
author = "Ilker Demiroglu and Ziyou Li and Laurent Piccolo and Johnston, {Roy L.}",
year = "2016",
month = sep,
day = "21",
doi = "10.1039/C6CY01107A",
language = "English",
volume = "6",
pages = "6916--6931",
journal = "Catalysis Science and Technology",
issn = "2044-4753",
publisher = "Royal Society of Chemistry",
number = "18",

}

RIS

TY - JOUR

T1 - A DFT study of molecular adsorption on Au–Rh nanoalloys

AU - Demiroglu, Ilker

AU - Li, Ziyou

AU - Piccolo, Laurent

AU - Johnston, Roy L.

PY - 2016/9/21

Y1 - 2016/9/21

N2 - Density functional theory calculations are performed to investigate both mixing and adsorption properties of 38-atom and 79-atom Au–Rh nanoalloys at the nanoscale. The RhcoreAushell and RhballAucup isomers are found to be energetically favourable with respect to other isomers. The adsorption strengths of reactive species such as H2, O2 and CO are found to be greater on the Rh part than on the Au part of the nanoalloys and therefore a core–shell inversion is found to be feasible under a molecular environment. It is also found that underlying Rh atoms decrease the adsorption strength on the Au part whereas underlying Au atoms increase it on the Rh part of the nanoalloys. The strain, alloying and relaxation effects on adsorption strength are characterized using a sequential approach and their competing nature is demonstrated for the Au–Rh bimetallic system.

AB - Density functional theory calculations are performed to investigate both mixing and adsorption properties of 38-atom and 79-atom Au–Rh nanoalloys at the nanoscale. The RhcoreAushell and RhballAucup isomers are found to be energetically favourable with respect to other isomers. The adsorption strengths of reactive species such as H2, O2 and CO are found to be greater on the Rh part than on the Au part of the nanoalloys and therefore a core–shell inversion is found to be feasible under a molecular environment. It is also found that underlying Rh atoms decrease the adsorption strength on the Au part whereas underlying Au atoms increase it on the Rh part of the nanoalloys. The strain, alloying and relaxation effects on adsorption strength are characterized using a sequential approach and their competing nature is demonstrated for the Au–Rh bimetallic system.

U2 - 10.1039/C6CY01107A

DO - 10.1039/C6CY01107A

M3 - Article

VL - 6

SP - 6916

EP - 6931

JO - Catalysis Science and Technology

JF - Catalysis Science and Technology

SN - 2044-4753

IS - 18

ER -