Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: A combined DFT and DRIFTS study
Beien Zhu
1
,
Gode Thrimurthulu
1
,
L. Delannoy
1
,
Catherine Louis
1
,
Christine Mottet
2
,
Jerome Creuze
3
,
Bernard Legrand
4
,
Hazar Guesmi
1
1
2
CNRS-CINAM UMR 7325, Campus de Luminy, 13288 Marseille, France
|
4
CEA, Service de Recherches de Métallurgie Physique, Saclay, France
|
Publication type: Journal Article
Publication date: 2013-12-01
scimago Q1
wos Q1
SJR: 1.558
CiteScore: 10.9
Impact factor: 6.5
ISSN: 00219517, 10902694
Catalysis
Physical and Theoretical Chemistry
Abstract
Combined Density Functional Theory (DFT) calculations and Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) were performed to study the distribution of Pd atoms in bimetallic AuPd nanoparticles in the presence of adsorbed CO. Compared to vacuum condition, the results showed evidence of Pd surface enrichment where both Pd monomers and Pd dimers could exist. The energetic stability calculated for several alloy configurations evidenced the preference of Pd to occupy undercoordinated edge sites in the presence of CO gas. Moreover, the calculation of the vibrational frequencies of adsorbed CO for the first time allowed the fine assignment of the complex experimental DRIFTS bands of CO interacting with the bimetallic nanoparticles and their evolution with time exposure. Electronic structure analysis shows preponderant p-back-donation from under-coordinated Pd to CO inducing strong bonding on edge sites.
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108
Total citations:
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Citations from 2025:
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GOST
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Zhu B. et al. Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: A combined DFT and DRIFTS study // Journal of Catalysis. 2013. Vol. 308. pp. 272-281.
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Zhu B., Thrimurthulu G., Delannoy L., Louis C., Mottet C., Creuze J., Legrand B., Guesmi H. Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: A combined DFT and DRIFTS study // Journal of Catalysis. 2013. Vol. 308. pp. 272-281.
Cite this
RIS
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TY - JOUR
DO - 10.1016/j.jcat.2013.08.022
UR - https://doi.org/10.1016/j.jcat.2013.08.022
TI - Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: A combined DFT and DRIFTS study
T2 - Journal of Catalysis
AU - Zhu, Beien
AU - Thrimurthulu, Gode
AU - Delannoy, L.
AU - Louis, Catherine
AU - Mottet, Christine
AU - Creuze, Jerome
AU - Legrand, Bernard
AU - Guesmi, Hazar
PY - 2013
DA - 2013/12/01
PB - Elsevier
SP - 272-281
VL - 308
SN - 0021-9517
SN - 1090-2694
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2013_Zhu,
author = {Beien Zhu and Gode Thrimurthulu and L. Delannoy and Catherine Louis and Christine Mottet and Jerome Creuze and Bernard Legrand and Hazar Guesmi},
title = {Evidence of Pd segregation and stabilization at edges of AuPd nano-clusters in the presence of CO: A combined DFT and DRIFTS study},
journal = {Journal of Catalysis},
year = {2013},
volume = {308},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016/j.jcat.2013.08.022},
pages = {272--281},
doi = {10.1016/j.jcat.2013.08.022}
}