Local Structure of Pd1 Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

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

Journal

Catalysts
ISSN: 2073-4344

Output data

Year: 2021, Volume: 11, Number: 11, Article number : 1376, Pages count : 10 DOI: 10.3390/catal11111376

Tags

Bimetallic catalysts; CO adsorption; DFT; DRIFTS; PdIn intermetallic nanoparticles; Single site alloy catalysts

Authors

Smirnova Nadezhda S. ¹ , Mashkovsky Igor S. ¹ , Markov Pavel V. ¹ , Bukhtiyarov Andrey V. ² , Baeva Galina N. ¹ , Falsig Hanne ³ , Stakheev Alexander Y. ¹

Affiliations

1	N.D. Zelinsky Institute of Organic Chemistry Russian Academy of Sciences, Leninsky Prospect 47, 119991 Moscow, Russia
2	G.K. Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Prospect, 5, 630090 Novosibirsk, Russia
3	Haldor Topsøe A/S, Haldor Topsøes Allé 1, DK-2800 Kgs. Lyngby, Denmark

Funding (1)

Russian Science Foundation

19-13-00285

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 coordi-nated 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 signifi-cantly 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. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.

Smirnova N.S. , Mashkovsky I.S. , Markov P.V. , Bukhtiyarov A.V. , Baeva G.N. , Falsig H. , Stakheev A.Y.
Local Structure of Pd1 Single Sites on the Surface of PdIn Intermetallic Nanoparticles: A Combined DFT and CO-DRIFTS Study
Catalysts. 2021. V.11. N11. 1376 :1-10. DOI: 10.3390/catal11111376 WOS Scopus РИНЦ ANAN OpenAlex

Submitted:	Sep 13, 2021
Accepted:	Nov 11, 2021
Published print:	Nov 15, 2021
Published online:	Nov 15, 2021

Web of science:	WOS:000727844100001
Scopus:	2-s2.0-85118958012
Elibrary:	47525411
Chemical Abstracts:	2021:2643218 CAplus \| 2021:2643218
OpenAlex:	W3214507273

DB	Citing
Scopus	9
Web of science	9
Elibrary	9
OpenAlex	7