Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions | Sciact - CRIS-system of Boreskov Institute of Catalysis

Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions Full article

Journal

Nanomaterials
, E-ISSN: 2079-4991

Output data

Year: 2021, Volume: 11, Number: 1, Article number : 122, Pages count : 17 DOI: 10.3390/nano11010122

Tags

bimetallic nanoparticles; chemical ordering; density functional calculations; single-atom alloy catalysts

Authors

Mamatkulov Mikhail ¹ , Yudanov Ilya V. ¹ , Bukhtiyarov Andrey V. ¹ , Neyman Konstantin M. ^2,3

Affiliations

1	Boreskov Institute of Catalysis of the Siberian Branch of the Russian Academy of Sciences (BIC SB RAS), Novosibirsk 630090, Russia
2	Departament de Ciència de Materials i Química Física and Institut de Quimica Teòrica i Computacional, Universitat de Barcelona, c/Martí i Franquès 1, 08028 Barcelona, Spain
3	ICREA (Institució Catalana de Recerca i Estudis Avançats), Pg. Lluís Companys 23, 08010 Barcelona, Spain

Funding (6)

1	European Cooperation in Science and Technology	CA18234
2	Russian Science Foundation	20-23-05002
3	Ministry of Science and Innovation	PGC2018-093863-B-C22
4	Ministry of Economic Affairs and Digital Transformation	MDM-2017-0767
5	Ministry of Education and Vocational Training	PRX17/00348
6	Government of Catalonia	2017SGR13

Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional theory (DFT) calculations and topological approach based on DFT-parameterized topological energy expression. The number of the surface Pd1 sites in the absence of adsorbates is calculated as a function of Pd concentration inside the particles. At low Pd contents none of the Pd atoms emerge on the surface in the lowest-energy chemical orderings. However, surface Pd1 sites become stable, when Pd content inside a Pd-Au particle reaches ca. 60%. Further Pd content increase up to almost pure Pd core is accompanied by increased concentration of surface Pd atoms, mostly as Pd1 sites, although larger Pd ensembles as dimers and linear trimers are formed as well. Analysis of the chemical orderings inside PdAu nanoparticles at different Pd contents revealed that enrichment of the subsurface shell by Pd with predominant occupation of its edge positions precedes emergence of Pd surface species

Mamatkulov M. , Yudanov I.V. , Bukhtiyarov A.V. , Neyman K.M.
Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions

Nanomaterials. 2021. V.11. N1. 122 :1-17. DOI: 10.3390/nano11010122 WOS Scopus РИНЦ AN PMID OpenAlex

Full text from publisher

Submitted:	Dec 11, 2020
Accepted:	Jan 4, 2021
Published print:	Jan 7, 2021
Published online:	Jan 7, 2021

Web of science:	WOS:000610633400001
Scopus:	2-s2.0-85099219032
Elibrary:	45014951
Chemical Abstracts:	2021:1070519
PMID:	33430403
OpenAlex:	W3119783704

DB	Citing
Scopus	11
Web of science	8
Elibrary	10
OpenAlex	10