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Article

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

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
*
Authors to whom correspondence should be addressed.
Nanomaterials 2021, 11(1), 122; https://doi.org/10.3390/nano11010122
Received: 11 December 2020 / Revised: 23 December 2020 / Accepted: 4 January 2021 / Published: 7 January 2021
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. View Full-Text
Keywords: bimetallic nanoparticles; chemical ordering; density functional calculations; single-atom alloy catalysts bimetallic nanoparticles; chemical ordering; density functional calculations; single-atom alloy catalysts
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MDPI and ACS Style

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, 11, 122. https://doi.org/10.3390/nano11010122

AMA Style

Mamatkulov M, Yudanov IV, Bukhtiyarov AV, Neyman KM. Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions. Nanomaterials. 2021; 11(1):122. https://doi.org/10.3390/nano11010122

Chicago/Turabian Style

Mamatkulov, Mikhail, Ilya V. Yudanov, Andrey V. Bukhtiyarov, and Konstantin M. Neyman. 2021. "Pd Single-Atom Sites on the Surface of PdAu Nanoparticles: A DFT-Based Topological Search for Suitable Compositions" Nanomaterials 11, no. 1: 122. https://doi.org/10.3390/nano11010122

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