Local Structure of Pd1 Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study

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-D...

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Auteurs principaux:	Nadezhda S. Smirnova, Igor S. Mashkovsky, Pavel V. Markov, Andrey V. Bukhtiyarov, Galina N. Baeva, Hanne Falsig, Alexander Y. Stakheev
Format:	article
Langue:	EN
Publié:	MDPI AG 2021
Sujets:	single site alloy catalysts PdIn intermetallic nanoparticles CO adsorption DRIFTS DFT bimetallic catalysts Chemical technology TP1-1185 Chemistry QD1-999
Accès en ligne:	https://doaj.org/article/85eb45cd4af54e0da93c112d2943c303
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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
work_keys_str_mv	AT nadezhdassmirnova localstructureofpdsub1subsinglesitesonthesurfaceofpdinintermetallicnanoparticlesacombineddftandcodriftsstudy AT igorsmashkovsky localstructureofpdsub1subsinglesitesonthesurfaceofpdinintermetallicnanoparticlesacombineddftandcodriftsstudy AT pavelvmarkov localstructureofpdsub1subsinglesitesonthesurfaceofpdinintermetallicnanoparticlesacombineddftandcodriftsstudy AT andreyvbukhtiyarov localstructureofpdsub1subsinglesitesonthesurfaceofpdinintermetallicnanoparticlesacombineddftandcodriftsstudy AT galinanbaeva localstructureofpdsub1subsinglesitesonthesurfaceofpdinintermetallicnanoparticlesacombineddftandcodriftsstudy AT hannefalsig localstructureofpdsub1subsinglesitesonthesurfaceofpdinintermetallicnanoparticlesacombineddftandcodriftsstudy AT alexanderystakheev localstructureofpdsub1subsinglesitesonthesurfaceofpdinintermetallicnanoparticlesacombineddftandcodriftsstudy
_version_	1718412725098381312

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

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