Local Structure of Pd<sub>1</sub> Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study

Local structure of Pd<sub>1</sub> single sites on the surface of Pd<sub>1</sub>In<sub>1</sub> intermetallic nanoparticles supported on α-Al<sub>2</sub>O<sub>3</sub> was investigated by the combination of CO-DRIFTS spectroscopy and DFT. CO-D...

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Autores principales: Nadezhda S. Smirnova, Igor S. Mashkovsky, Pavel V. Markov, Andrey V. Bukhtiyarov, Galina N. Baeva, Hanne Falsig, Alexander Y. Stakheev
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Publicado: MDPI AG 2021
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spelling oai:doaj.org-article:85eb45cd4af54e0da93c112d2943c3032021-11-25T17:06:30ZLocal Structure of Pd<sub>1</sub> Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study10.3390/catal111113762073-4344https://doaj.org/article/85eb45cd4af54e0da93c112d2943c3032021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4344/11/11/1376https://doaj.org/toc/2073-4344Local structure of Pd<sub>1</sub> single sites on the surface of Pd<sub>1</sub>In<sub>1</sub> intermetallic nanoparticles supported on α-Al<sub>2</sub>O<sub>3</sub> was investigated by the combination of CO-DRIFTS spectroscopy and DFT. CO-DRIFTS spectra of PdIn/Al<sub>2</sub>O<sub>3</sub> catalyst exhibit only one asymmetric absorption band of linearly adsorbed CO comprising two peaks at 2065 and 2055 cm<sup>−1</sup> attributable to CO molecules coordinated to Pd<sub>1</sub> 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.Nadezhda S. SmirnovaIgor S. MashkovskyPavel V. MarkovAndrey V. BukhtiyarovGalina N. BaevaHanne FalsigAlexander Y. StakheevMDPI AGarticlesingle site alloy catalystsPdIn intermetallic nanoparticlesCO adsorptionDRIFTSDFTbimetallic catalystsChemical technologyTP1-1185ChemistryQD1-999ENCatalysts, Vol 11, Iss 1376, p 1376 (2021)
institution DOAJ
collection DOAJ
language EN
topic single site alloy catalysts
PdIn intermetallic nanoparticles
CO adsorption
DRIFTS
DFT
bimetallic catalysts
Chemical technology
TP1-1185
Chemistry
QD1-999
spellingShingle single site alloy catalysts
PdIn intermetallic nanoparticles
CO adsorption
DRIFTS
DFT
bimetallic catalysts
Chemical technology
TP1-1185
Chemistry
QD1-999
Nadezhda S. Smirnova
Igor S. Mashkovsky
Pavel V. Markov
Andrey V. Bukhtiyarov
Galina N. Baeva
Hanne Falsig
Alexander Y. Stakheev
Local Structure of Pd<sub>1</sub> Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study
description Local structure of Pd<sub>1</sub> single sites on the surface of Pd<sub>1</sub>In<sub>1</sub> intermetallic nanoparticles supported on α-Al<sub>2</sub>O<sub>3</sub> was investigated by the combination of CO-DRIFTS spectroscopy and DFT. CO-DRIFTS spectra of PdIn/Al<sub>2</sub>O<sub>3</sub> catalyst exhibit only one asymmetric absorption band of linearly adsorbed CO comprising two peaks at 2065 and 2055 cm<sup>−1</sup> attributable to CO molecules coordinated to Pd<sub>1</sub> 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.
format article
author Nadezhda S. Smirnova
Igor S. Mashkovsky
Pavel V. Markov
Andrey V. Bukhtiyarov
Galina N. Baeva
Hanne Falsig
Alexander Y. Stakheev
author_facet Nadezhda S. Smirnova
Igor S. Mashkovsky
Pavel V. Markov
Andrey V. Bukhtiyarov
Galina N. Baeva
Hanne Falsig
Alexander Y. Stakheev
author_sort Nadezhda S. Smirnova
title Local Structure of Pd<sub>1</sub> Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study
title_short Local Structure of Pd<sub>1</sub> Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study
title_full Local Structure of Pd<sub>1</sub> Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study
title_fullStr Local Structure of Pd<sub>1</sub> Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study
title_full_unstemmed Local Structure of Pd<sub>1</sub> Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study
title_sort local structure of pd<sub>1</sub> single sites on the surface of pdin intermetallic nanoparticles: a combined dft and co-drifts study
publisher MDPI AG
publishDate 2021
url https://doaj.org/article/85eb45cd4af54e0da93c112d2943c303
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