Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters Научная публикация
| Журнал |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
||||
|---|---|---|---|---|---|
| Вых. Данные | Год: 2008, Том: 112, Номер: 51, Страницы: 20269-20275 Страниц : 7 DOI: 10.1021/jp8075673 | ||||
| Ключевые слова | Adsorption; Binding energy; Binding sites; Carbon monoxide; Extrapolation; Nanoparticles; Palladium; Structural optimization | ||||
| Авторы |
|
||||
| Организации |
|
Информация о финансировании (3)
| 1 | Российский фонд фундаментальных исследований | 06-03-33020 |
| 2 | German Research Foundation | |
| 3 | Verband der Chemischen Industrie |
Реферат:
Interatomic distances in metal nanoparticles are reduced from their values in the bulk. We studied computationally how this size-dependent geometry change (from the bulk) relates to the size-dependence of other properties of large metal clusters, including their reactivity. For this purpose, using an all-electron scalarrelativistic density-functional approach, we calculated structures and binding energies for the example of CO adsorption on 3-fold hollow sites at the center of (111) facets of cuboctahedral nanoscale clusters Pdn (n ) 55-260). The average nearest-neighbor Pd-Pd distance of optimized structures is 4-7 pm (2-3%) shorter than the extrapolated limit of the lateral distance within an infinite (111) surface. In consequence, the energy of CO adsorption on a cluster of ∼100 atoms is ∼15 kJ mol-1 smaller than the extrapolated limit. On the basis of these results, we suggest a strategy for modeling particles of larger size, e.g. of 1000 atoms and more, with the help of smaller model particles of up to ∼300 atoms where one keeps the core of a model cluster fixed at the bulk structure and restricts the structure optimization to the outermost shell of cluster
atoms.
Библиографическая ссылка:
Yudanov I.V.
, Metzner M.
, Genest A.
, Rösch N.
Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters
The Journal of Physical Chemistry C. 2008. V.112. N51. P.20269-20275. DOI: 10.1021/jp8075673 WOS Scopus РИНЦ CAPlusCA OpenAlex
Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters
The Journal of Physical Chemistry C. 2008. V.112. N51. P.20269-20275. DOI: 10.1021/jp8075673 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 25 авг. 2008 г. |
| Опубликована online: | 4 дек. 2008 г. |
| Опубликована в печати: | 25 дек. 2008 г. |
Идентификаторы БД:
| Web of science: | WOS:000261835000030 |
| Scopus: | 2-s2.0-61349103695 |
| РИНЦ: | 13588384 |
| Chemical Abstracts: | 2008:1461112 |
| Chemical Abstracts (print): | 150:64889 |
| OpenAlex: | W2087745274 |