Open Access
Local structure of pd1 single sites on the surface of pdin intermetallic nanoparticles: A combined dft and co-drifts study
3
Haldor Topsøe A/S, Haldor Topsøes Allé 1, DK-2800 Kgs. Lyngby, Denmark
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Publication type: Journal Article
Publication date: 2021-11-15
Catalysis
Physical and Theoretical Chemistry
Abstract
Local structure of Pd1 single sites on the surface of Pd1In1 intermetallic nanoparticles supported on α-Al2O3 was investigated by the combination of CO-DRIFTS spectroscopy and DFT. CO-DRIFTS spectra of PdIn/Al2O3 catalyst exhibit only one asymmetric absorption band of linearly adsorbed CO comprising two peaks at 2065 and 2055 cm−1 attributable to CO molecules coordinated to Pd1 sites located at (110) and (111) facets of PdIn nanoparticles. The absence of bridged or hollow-bonded CO bands indicates that multipoint adsorption on PdIn nanoparticles is significantly hindered or impossible. DFT results show that on (110) facet multipoint CO adsorption is hindered due to large distance between neighboring Pd atoms (3.35 Å). On (111) facet multipoint CO adsorption on surface palladium atoms is impossible, since adjacent Pd atoms are located below the surface plane.
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Total citations:
9
Citations from 2024:
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(55%)
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Smirnova N. S. et al. Local structure of pd1 single sites on the surface of pdin intermetallic nanoparticles: A combined dft and co-drifts study // Catalysts. 2021. Vol. 11. No. 11. p. 1376.
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Smirnova N. S., Mashkovsky I. S., Markov P. V., Bukhtiyarov A. V., Baeva G. N., Falsig H., Stakheev A. Yu. Local structure of pd1 single sites on the surface of pdin intermetallic nanoparticles: A combined dft and co-drifts study // Catalysts. 2021. Vol. 11. No. 11. p. 1376.
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RIS
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TY - JOUR
DO - 10.3390/catal11111376
UR - https://doi.org/10.3390/catal11111376
TI - Local structure of pd1 single sites on the surface of pdin intermetallic nanoparticles: A combined dft and co-drifts study
T2 - Catalysts
AU - Smirnova, Nadezhda S
AU - Mashkovsky, Igor S
AU - Markov, Pavel V
AU - Bukhtiyarov, Andrey V
AU - Baeva, Galina N
AU - Falsig, Hanne
AU - Stakheev, Alexander Yu
PY - 2021
DA - 2021/11/15
PB - MDPI
SP - 1376
IS - 11
VL - 11
SN - 2073-4344
ER -
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BibTex (up to 50 authors)
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@article{2021_Smirnova,
author = {Nadezhda S Smirnova and Igor S Mashkovsky and Pavel V Markov and Andrey V Bukhtiyarov and Galina N Baeva and Hanne Falsig and Alexander Yu Stakheev},
title = {Local structure of pd1 single sites on the surface of pdin intermetallic nanoparticles: A combined dft and co-drifts study},
journal = {Catalysts},
year = {2021},
volume = {11},
publisher = {MDPI},
month = {nov},
url = {https://doi.org/10.3390/catal11111376},
number = {11},
pages = {1376},
doi = {10.3390/catal11111376}
}
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MLA
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Smirnova, Nadezhda S., et al. “Local structure of pd1 single sites on the surface of pdin intermetallic nanoparticles: A combined dft and co-drifts study.” Catalysts, vol. 11, no. 11, Nov. 2021, p. 1376. https://doi.org/10.3390/catal11111376.