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

Общее Язык: Английский, Жанр: Статья (Full article),
Статус опубликования: Опубликована, Оригинальность: Оригинальная
Журнал Nanomaterials
, E-ISSN: 2079-4991
Вых. Данные Год: 2021, Том: 11, Номер: 1, Номер статьи : 122, Страниц : 17 DOI: 10.3390/nano11010122
Ключевые слова bimetallic nanoparticles; chemical ordering; density functional calculations; single-atom alloy catalysts
Авторы Mamatkulov Mikhail 1 , Yudanov Ilya V. 1 , Bukhtiyarov Andrey V. 1 , Neyman Konstantin M. 2,3
Организации
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

Информация о финансировании (6)

1 Ministry of Economy and Business MDM-2017-0767
2 Government of Catalonia 2017SGR13
3 Ministry of Education, Culture and Sport PRX17/00348
4 European Cooperation in Science and Technology CA18234
5 Российский научный фонд 20-23-05002
6 Ministry of Science, Innovation and Universities PGC2018-093863-B-C22

Реферат: 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
Библиографическая ссылка: 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 Scopus
Файлы: Полный текст от издателя
Даты:
Поступила в редакцию: 11 дек. 2020 г.
Принята к публикации: 4 янв. 2021 г.
Опубликована в печати: 7 янв. 2021 г.
Опубликована online: 7 янв. 2021 г.
Идентификаторы:
Scopus 2-s2.0-85099219032
Альметрики: