DFT Studies of Palladium Model Catalysts: Structure and Size Effects Review
| Journal |
Journal of Cluster Science
ISSN: 1040-7278 , E-ISSN: 1572-8862 |
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| Output data | Year: 2011, Volume: 22, Number: 3, Pages: 433-448 Pages count : 16 DOI: 10.1007/s10876-011-0392-4, 10.1002/chin.201208226 | ||||
| Tags | Density functional calculations, Nanocatalysts, Nanoparticles, Palladium | ||||
| Authors |
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| Affiliations |
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Funding (4)
| 1 | Russian Foundation for Basic Research | |
| 2 | Siberian Branch of the Russian Academy of Sciences | |
| 3 | German Research Foundation | |
| 4 | Verband der Chemischen Industrie |
Abstract:
An important task for theory is the multi-scale modeling of catalytic properties of nanocrystallites with sizes ranging from clusters of few metal atoms to particles consisting of 103–104 atoms. To explore catalytic properties of nanosized metal catalysts, we developed an approach based on three-dimensional symmetric model clusters of 1–2 nm (~100 metal atoms) with fcc structure, terminated by low-index surfaces. With this modeling technique one is able to describe at an accurate DFT level various catalytic and adsorption properties of metal nanoparticles in quantitative agreement with experimental studies of model catalysts deposited on thin oxide films. Metal nanocrystallites exhibit properties that can significantly vary with their size and shape.
Cite:
Yudanov I.V.
, Genest A.
, Rösch N.
DFT Studies of Palladium Model Catalysts: Structure and Size Effects
Journal of Cluster Science. 2011. V.22. N3. P.433-448. DOI: 10.1007/s10876-011-0392-4, 10.1002/chin.201208226 WOS Scopus РИНЦ ANCAN OpenAlex
DFT Studies of Palladium Model Catalysts: Structure and Size Effects
Journal of Cluster Science. 2011. V.22. N3. P.433-448. DOI: 10.1007/s10876-011-0392-4, 10.1002/chin.201208226 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Apr 19, 2011 |
| Published online: | Jun 30, 2011 |
| Published print: | Sep 1, 2011 |
Identifiers:
| Web of science: | WOS:000295328900010 |
| Scopus: | 2-s2.0-80053217967 |
| Elibrary: | 20517652 |
| Chemical Abstracts: | 2011:1225959 |
| Chemical Abstracts (print): | 155:695490 |
| OpenAlex: | W2045030917 |