Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1021/acs.jpcc.7b05580

Аннотация: 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.

Журнал: Journal of Physical Chemistry C

Выпуск журнала: Т. 121, № 32

Номера страниц: 17371-17377

ISSN журнала: 19327447

Издатель: American Chemical Society

• Laletina S.S. (Federal Research Center,Krasnoyarsk Scientific Center SB RAS,Institute of Chemistry and Chemical Technology,Siberian Branch,Russian Academy of Sciences (SB RAS))
• Shor E.A. (Federal Research Center,Krasnoyarsk Scientific Center SB RAS,Institute of Chemistry and Chemical Technology,Siberian Branch,Russian Academy of Sciences (SB RAS))
• Yudanov I.V. (Boreskov Institute of Catalysis SB RAS)
• Mamatkulov M. (Boreskov Institute of Catalysis SB RAS)
• Kaichev V.V. (Boreskov Institute of Catalysis SB RAS)
• Genest A. (Institute of High Performance Computing,Agency for Science,Technology and Research)
• Rösch N. (Department Chemie,Catalysis Research Center,Technische Universität München)

• Ядро РИНЦ (eLIBRARY.RU)