Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value | Sciact - CRIS-система Института катализа

Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value Научная публикация

Журнал

Nano Letters
ISSN: 1530-6984 , E-ISSN: 1530-6992

Вых. Данные

Год: 2012, Том: 12, Номер: 4, Страницы: 2134-2139 Страниц : 6 DOI: 10.1021/nl300515z

Ключевые слова

density functional calculations, Nanocatalysts, nanoparticles, palladium

Авторы

Yudanov Ilya V. ^1,2 , Genest Alexander ¹ , Schauermann Swetlana ³ , Freund Hans-Joachim ³ , Rösch Notker ^1,4

Организации

1	Department Chemie and Catalysis Research Center, Technische Universitat Munchen, 85747 Garching, Germany
2	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk, Russia
3	Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
4	Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore

Информация о финансировании (4)

1	Российский фонд фундаментальных исследований
2	German Research Foundation
3	Verband der Chemischen Industrie
4	Сибирское отделение Российской академии наук

With a density functional theory method, we studied computationally the size dependence of adsorption properties of metal nanoparticles for CO as a probe on Pdn clusters with n = 13–116 atoms. For large particles, the values slowly decrease with cluster size from the asymptotic value for an (ideal) infinite surface. For clusters of 13–25 atoms, starting well above the asymptotic value, the adsorption energies drop quite steeply with increasing cluster size. These opposite trends meet in an intermediate size range, for clusters of 30–50 atoms, yielding the lowest adsorption energies. These computational results help to resolve a controversy on the size-dependent behavior of adsorption energies of metal nanoparticles.

Yudanov I.V. , Genest A. , Schauermann S. , Freund H-J. , Rösch N.
Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value
Nano Letters. 2012. V.12. N4. P.2134-2139. DOI: 10.1021/nl300515z WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	7 февр. 2012 г.
Принята к публикации:	27 мар. 2012 г.
Опубликована в печати:	2 апр. 2012 г.
Опубликована online:	2 апр. 2012 г.

Web of science:	WOS:000302524600066
Scopus:	2-s2.0-84859726284
РИНЦ:	17982593
Chemical Abstracts:	2012:486581
Chemical Abstracts (print):	156:488450
OpenAlex:	W2171573586

БД	Цитирований
Web of science	160
Scopus	165
РИНЦ	165
OpenAlex	166