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Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations Научная публикация

Журнал The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455
Вых. Данные Год: 2017, Том: 121, Номер: 32, Страницы: 17371-17377 Страниц : 7 DOI: 10.1021/acs.jpcc.7b05580
Ключевые слова Atoms; Density functional theory; Metal nanoparticles; Nanoparticles; Palladium; Platinum
Авторы Laletina Svetlana S. 1 , Mamatkulov Mikhail 2 , Shor Elena A. 1 , Kaichev Vasily V. 2 , Genest Alexander 3 , Yudanov Ilya V. 1,2 , Rösch Notker 3,4
Организации
1 Federal Research Center “Krasnoyarsk Scientific Center SB RAS”, Institute of Chemistry and Chemical Technology of the Siberian Branch of Russian Academy of Sciences (SB RAS), 660036 Krasnoyarsk, Russia
2 Boreskov Institute of Catalysis SB RAS, 630090 Novosibirsk, Russia
3 Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, Connexis #16-16, Singapore 138632, Singapore
4 Department Chemie and Catalysis Research Center, Technische Universitat Munchen, 85747 Garching, Germany

Информация о финансировании (3)

1 Российский фонд фундаментальных исследований 15-33-50437
2 Федеральное агентство научных организаций России 0303-2016-0001
3 Российский фонд фундаментальных исследований 16-33-00578

Реферат: With density functional calculations, we studied the size dependence of adsorption properties of metal nanoparticles (NPs) via the example of CO as a probe on Ptn clusters with n = 38–260 atoms. For the largest NPs considered, the calculated adsorption energies lie below the corresponding value for the (ideal) infinite surface Pt(111). For clusters of 38–116 atoms, we calculated a sharp increase of the adsorption energy with decreasing cluster size. These opposite trends meet in an intermediate size range, for clusters of about 200 atoms, yielding the lowest adsorption energies. These computational results suggest that a nanosized transition to a pronounced higher adsorption activity occurs for Pt NPs at notably larger nuclearities than for Pd NPs. We analyze the results by invoking the concept of generalized coordination numbers, adapted to the second-order level.
Библиографическая ссылка: Laletina S.S. , Mamatkulov M. , Shor E.A. , Kaichev V.V. , Genest A. , Yudanov I.V. , Rösch N.
Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations
The Journal of Physical Chemistry C. 2017. V.121. N32. P.17371-17377. DOI: 10.1021/acs.jpcc.7b05580 WOS Scopus РИНЦ CAPlus OpenAlex
Даты:
Опубликована online: 8 авг. 2017 г.
Поступила в редакцию: 15 авг. 2017 г.
Опубликована в печати: 17 авг. 2017 г.
Принята к публикации: 19 сент. 2017 г.
Идентификаторы БД:
Web of science: WOS:000408179500039
Scopus: 2-s2.0-85027684539
РИНЦ: 31050771
Chemical Abstracts: 2017:1237153
OpenAlex: W2737300799
Цитирование в БД:
БД Цитирований
Web of science 40
Scopus 42
РИНЦ 44
OpenAlex 42
Альметрики: