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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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) |
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single site alloy catalysts PdIn intermetallic nanoparticles CO adsorption DRIFTS DFT bimetallic catalysts Chemical technology TP1-1185 Chemistry QD1-999 |
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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 |
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1718412725098381312 |