, volume 503 , issue 1-3 , pages 97-100

Chemisorbed atomic oxygen inducing Pd segregation in PdAu(1 1 1) alloy: Energetic and electronic DFT analysis

Hazar Guesmi ¹

Catherine Louis ¹

L. Delannoy ¹

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UPMC – Université Pierre et Marie Curie, Laboratoire de Réactivité de Surface, UMR 7197 CNRS, 4 place Jussieu, 75252 Paris, France |

Publication type: Journal Article

Publication date: 2011-02-01

Elsevier

Chemical Physics Letters

scimago Q2

wos Q2

SJR: 0.546

CiteScore: 5.9

Impact factor: 3.1

ISSN: 00092614, 18734448

DOI: 10.1016/j.cplett.2010.12.064

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Physical and Theoretical Chemistry

General Physics and Astronomy

Abstract

Segregation energies of isolated Pd in PdAu(1 1 1) alloy are investigated by DFT calculations as a function of the oxygen coverage. Segregation of Pd is found to be oxygen-coverage dependent. While for ‘clean’ PdAu(1 1 1), Pd prefers to be in the bulk, in the presence of more than 1/3 ML of oxygen, Pd meanly segregates to the surface. The analysis of Pd d -band provides evidence of strong Pd–O affinity. The understanding of such behaviour is of interest in the field of heterogeneous catalysis because of the lack of information about the surface ordering in bimetallic alloys in the presence of reactive gas.

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Prosvirin Igor

PhD in Chemistry

359 publications, 7 904 citations, 2 reviews

h-index: 48

Boreskov Institute of Catalysis of the Siberian Branch of the Russian Academy of Sciences

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Guesmi H., Louis C., Delannoy L. Chemisorbed atomic oxygen inducing Pd segregation in PdAu(1 1 1) alloy: Energetic and electronic DFT analysis // Chemical Physics Letters. 2011. Vol. 503. No. 1-3. pp. 97-100.

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RIS Copy

TY - JOUR

DO - 10.1016/j.cplett.2010.12.064

UR - https://doi.org/10.1016/j.cplett.2010.12.064

TI - Chemisorbed atomic oxygen inducing Pd segregation in PdAu(1 1 1) alloy: Energetic and electronic DFT analysis

T2 - Chemical Physics Letters

AU - Guesmi, Hazar

AU - Louis, Catherine

AU - Delannoy, L.

PY - 2011

DA - 2011/02/01

PB - Elsevier

SP - 97-100

IS - 1-3

VL - 503

SN - 0009-2614

SN - 1873-4448

ER -

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@article{2011_Guesmi,

author = {Hazar Guesmi and Catherine Louis and L. Delannoy},

title = {Chemisorbed atomic oxygen inducing Pd segregation in PdAu(1 1 1) alloy: Energetic and electronic DFT analysis},

journal = {Chemical Physics Letters},

year = {2011},

volume = {503},

publisher = {Elsevier},

month = {feb},

url = {https://doi.org/10.1016/j.cplett.2010.12.064},

number = {1-3},

pages = {97--100},

doi = {10.1016/j.cplett.2010.12.064}

}

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MLA Copy

Guesmi, Hazar, et al. “Chemisorbed atomic oxygen inducing Pd segregation in PdAu(1 1 1) alloy: Energetic and electronic DFT analysis.” Chemical Physics Letters, vol. 503, no. 1-3, Feb. 2011, pp. 97-100. https://doi.org/10.1016/j.cplett.2010.12.064.

Publisher

Elsevier

Journal

Chemical Physics Letters

scimago Q2

wos Q2

SJR

0.546

CiteScore

5.9

Impact factor

3.1

ISSN

00092614 (Print)

18734448