Computational study of the adsorption of benzene and hydrogen on palladium–iridium nanoalloys

Jack B.a. Davis; Sarah L. Horswell; Laurent Piccolo; Roy L. Johnston

doi:10.1016/j.jorganchem.2015.04.033

Computational study of the adsorption of benzene and hydrogen on palladium–iridium nanoalloys

Jack B.a. Davis, Sarah L. Horswell, Laurent Piccolo, Roy L. Johnston

Chemistry

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Abstract

The preferred chemisorption sites on a variety of palladium–iridium nanoalloys are determined for benzene and hydrogen molecules. Available sites on the surface of the nanoalloys are explored using a random-search method, directly at the density functional level of theory. These searches successfully reveal the site preference for benzene and significant nanosize effects in the chemisorption of hydrogen. It is hoped that through the study of the chemisorption properties of Pd–Ir nanoalloys, complex catalytic processes, such as tetralin hydroconversion and the preferential oxidation of CO, can be better understood.

Original language	English
Pages (from-to)	190-3
Journal	Journal of Organometallic Chemistry
Volume	792
Early online date	30 Apr 2015
DOIs	https://doi.org/10.1016/j.jorganchem.2015.04.033
Publication status	Published - Sept 2015

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10.1016/j.jorganchem.2015.04.033

Davis_et_al_Computational_study_adsorption_Journal_Organometallic_Chemistry_2015
NOTICE: this is the author’s version of a work that was accepted for publication in Journal of Organometallic Chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Organometallic Chemistry, DOI: 10.1016/j.jorganchem.2015.04.033. Eligibility for repository checked
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http://linkinghub.elsevier.com/retrieve/pii/S0022328X15002454

TOUCAN: Towards an Understanding of Catalysis on Nanialloys
Johnston, R.
Engineering & Physical Science Research Council
1/09/12 → 31/05/18
Project: Research Councils

Cite this

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title = "Computational study of the adsorption of benzene and hydrogen on palladium–iridium nanoalloys",

abstract = "The preferred chemisorption sites on a variety of palladium–iridium nanoalloys are determined for benzene and hydrogen molecules. Available sites on the surface of the nanoalloys are explored using a random-search method, directly at the density functional level of theory. These searches successfully reveal the site preference for benzene and significant nanosize effects in the chemisorption of hydrogen. It is hoped that through the study of the chemisorption properties of Pd–Ir nanoalloys, complex catalytic processes, such as tetralin hydroconversion and the preferential oxidation of CO, can be better understood.",

author = "Davis, {Jack B.a.} and Horswell, {Sarah L.} and Laurent Piccolo and Johnston, {Roy L.}",

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AU - Davis, Jack B.a.

AU - Horswell, Sarah L.

AU - Piccolo, Laurent

AU - Johnston, Roy L.

PY - 2015/9

Y1 - 2015/9

N2 - The preferred chemisorption sites on a variety of palladium–iridium nanoalloys are determined for benzene and hydrogen molecules. Available sites on the surface of the nanoalloys are explored using a random-search method, directly at the density functional level of theory. These searches successfully reveal the site preference for benzene and significant nanosize effects in the chemisorption of hydrogen. It is hoped that through the study of the chemisorption properties of Pd–Ir nanoalloys, complex catalytic processes, such as tetralin hydroconversion and the preferential oxidation of CO, can be better understood.

AB - The preferred chemisorption sites on a variety of palladium–iridium nanoalloys are determined for benzene and hydrogen molecules. Available sites on the surface of the nanoalloys are explored using a random-search method, directly at the density functional level of theory. These searches successfully reveal the site preference for benzene and significant nanosize effects in the chemisorption of hydrogen. It is hoped that through the study of the chemisorption properties of Pd–Ir nanoalloys, complex catalytic processes, such as tetralin hydroconversion and the preferential oxidation of CO, can be better understood.

U2 - 10.1016/j.jorganchem.2015.04.033

DO - 10.1016/j.jorganchem.2015.04.033

M3 - Article

SN - 0022-328X

VL - 792

SP - 190

EP - 193

JO - Journal of Organometallic Chemistry

JF - Journal of Organometallic Chemistry

ER -

Computational study of the adsorption of benzene and hydrogen on palladium–iridium nanoalloys

Abstract

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TOUCAN: Towards an Understanding of Catalysis on Nanialloys

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